5-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 526494
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C20H17ClN4O/c1-25(12-17-22-9-10-23-17)20(26)19-18(13-5-3-2-4-6-13)15-11-14(21)7-8-16(15)24-19/h2-11,24H,12H2,1H3,(H,22,23)
• InChIKey: HJWVLYHHVDWBGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.108586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5902
• LogD (pH = 7.4): 3.1957288
• Log P: 3.2204409
• 摩尔折射率: 102.7292 cm^3
• 极化性: 41.29614 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4