N-[2-(4-chlorophenyl)ethyl]-4-cyano-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 861832
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(Cc1ccncc1)CCc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N(Cc1ccncc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClN4O/c1-25-14-18(13-23)12-20(25)21(27)26(15-17-6-9-24-10-7-17)11-8-16-2-4-19(22)5-3-16/h2-7,9-10,12,14H,8,11,15H2,1H3
• InChIKey: ZWYNMRRZOXOKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-4-cyano-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-4-cyano-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-4-cyano-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.365275
• LogD (pH = 7.4): 3.4732559
• Log P: 3.4748755
• 摩尔折射率: 106.8125 cm^3
• 极化性: 40.140003 Å^3
• 极化表面积: 61.92 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: 1.78
• LOG S: -2.45
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 6