5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 315909
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H24ClN3O/c1-15-19-13-17(23)7-8-20(19)25-21(15)22(27)26(18-5-3-2-4-6-18)14-16-9-11-24-12-10-16/h7-13,18,25H,2-6,14H2,1H3
• InChIKey: AWQWHIMUJRYTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-cyclohexyl-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.603941
• LogD (pH = 7.4): 4.711919
• Log P: 4.7135386
• 摩尔折射率: 109.2097 cm^3
• 极化性: 42.857285 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4