5-methoxy-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 657816
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C17H20N4O2/c1-19(9-10-21-8-4-7-18-21)17(22)16-12-13-11-14(23-3)5-6-15(13)20(16)2/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: DAVBDDBDJAHHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-[2-(pyrazol-1-yl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5854543
• LogD (pH = 7.4): 1.5855855
• Log P: 1.5855871
• 摩尔折射率: 100.2461 cm^3
• 极化性: 34.572224 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.96
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5