1,7-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 558111
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCSc1n(ccn1)C)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCSc1nccn1C
• InChI: InChI=1S/C17H20N4OS/c1-12-5-4-6-13-11-14(21(3)15(12)13)16(22)18-8-10-23-17-19-7-9-20(17)2/h4-7,9,11H,8,10H2,1-3H3,(H,18,22)
• InChIKey: SRTYKNAMRKULIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.09365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5854912
• LogD (pH = 7.4): 2.7602448
• Log P: 2.7631314
• 摩尔折射率: 95.3109 cm^3
• 极化性: 36.816433 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5