3-Pyridinecarboxamide,N-[[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)(1-methylethyl)amino]methyl]-
- 中文别名：烟丙法宗
- 中文释义：烟丙法宗
- 英文别名：N-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-propan-2-ylamino]methyl]pyridine-3-carboxamide;
Ra 101 (pharmaceutical);
Niprofazonum [INN-Latin];
1-Phenyl-2,3-dimethyl-4(N-nicotinamidomethyl-N-isopropyl)amino-5-pyrazolone;
Nicotinamide,N-((antipyrinylisopropylamino)methyl);
Nicotinamidomethylaminopyrazolone;
Niprofazona [INN-Spanish];
Niprofazone;
RA 101;
N-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-isopropyl-amino]-methyl}-nicotinamide;
N-((Antipyrinylisopropylamino)methyl)nicotinamide
- CAS No.：15387-10-7
- 分子式：C21H25N5O2
- 分子量： 379.51
- 精确分子量：379.20100
- PSA：72.16000
- InChI：The Key: MZQAQBDIKUFBSF-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.25g/cm3
- 折射率：
- 1.638
- 存储条件/存储方法：
- 库房通风低温干燥
安全信息
- 密度：
- 1.25g/cm3
- 折射率：
- 1.638
- 存储条件/存储方法：
- 库房通风低温干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QS4025000
- CHEMICAL NAME :
- Nicotinamide, N-((antipyrinylisopropylamino)methyl)-
- CAS REGISTRY NUMBER :
- 15387-10-7
- BEILSTEIN REFERENCE NO. :
- 0766712
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C21-H25-N5-O2
- MOLECULAR WEIGHT :
- 379.51
- WISWESSER LINE NOTATION :
- T6NJ CVM1NY1&1&- DT5NNVJ A1 BR& E1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 20,1024,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1460 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 20,1024,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1060 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 20,1024,1970
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 853 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 20,1024,1970
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:1
3.氢键受体数量:5
4.可旋转化学键数量:6
5.互变异构体数量:2
6.拓扑分子极性表面积:68.8
7.重原子数量:28
8.表面电荷:0
9.复杂度:612
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
