5-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 593882
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-20(7-6-12-10-18-21(2)11-12)17(22)16-9-13-8-14(23-3)4-5-15(13)19-16/h4-5,8-11,19H,6-7H2,1-3H3
• InChIKey: JWONJBYVLBUTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6627245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5732224
• LogD (pH = 7.4): 1.5733211
• Log P: 1.5733244
• 摩尔折射率: 100.628 cm^3
• 极化性: 34.570824 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 0.05
• LOG S: -2.83
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5