5-methoxy-N,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 556095
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-14-7-13(23-4)5-6-15(14)19-16(11)17(22)20(2)9-12-8-18-21(3)10-12/h5-8,10,19H,9H2,1-4H3
• InChIKey: GWPGDRIGBRIQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-N,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.791624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7980043
• LogD (pH = 7.4): 1.7980835
• Log P: 1.7980846
• 摩尔折射率: 100.9142 cm^3
• 极化性: 34.491463 Å^3
• 极化表面积: 63.15 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.29
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3