5-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 497810
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H19ClN4O/c1-25(12-14-11-23-26(2)13-14)21(27)20-19(15-6-4-3-5-7-15)17-10-16(22)8-9-18(17)24-20/h3-11,13,24H,12H2,1-2H3
• InChIKey: WQHZZPCWBGYTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.278214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6935241
• LogD (pH = 7.4): 3.6935985
• Log P: 3.6936045
• 摩尔折射率: 119.3508 cm^3
• 极化性: 43.050552 Å^3
• 极化表面积: 53.92 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: 1.96
• LOG S: -3.64
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4