2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide

• ChemBase编号: 610979
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCc1nc(sc1)N1CCCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4OS/c1-12-13(2)21-17-15(12)6-5-7-16(17)18(24)20-10-14-11-25-19(22-14)23-8-3-4-9-23/h5-7,11,21H,3-4,8-10H2,1-2H3,(H,20,24)
• InChIKey: XVQWDVPTXDFFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5217576
• LogD (pH = 7.4): 3.5221312
• Log P: 3.522136
• 摩尔折射率: 102.0522 cm^3
• 极化性: 38.86658 Å^3
• 极化表面积: 61.02 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: 2.32
• LOG S: -3.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4