N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 616934
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(C(=O)N(Cc2ccncc2)CCc2ccc(Cl)cc2)c(nn(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1cn(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21ClN4O/c1-15-19(14-24(2)23-15)20(26)25(13-17-7-10-22-11-8-17)12-9-16-3-5-18(21)6-4-16/h3-8,10-11,14H,9,12-13H2,1-2H3
• InChIKey: AZIVQBHLZVNCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8447032
• LogD (pH = 7.4): 2.9528267
• Log P: 2.9544482
• 摩尔折射率: 115.0528 cm^3
• 极化性: 39.171978 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6