4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 357452
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N(CCc2c[nH]c3c2cccc3)C2CCCCC2)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N(C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O/c23-13-16-12-21(24-14-16)22(27)26(18-6-2-1-3-7-18)11-10-17-15-25-20-9-5-4-8-19(17)20/h4-5,8-9,12,14-15,18,24-25H,1-3,6-7,10-11H2
• InChIKey: YJKRALJINQKIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1489725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0383854
• LogD (pH = 7.4): 4.038312
• Log P: 4.0383863
• 摩尔折射率: 106.756 cm^3
• 极化性: 41.522675 Å^3
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.99
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 5