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

• ChemBase编号: 844582
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-25-19-9-8-17(27-2)10-15(19)11-20(25)21(26)22-13-16-12-18(24-23-16)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: PNXFQXHFFWDWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1139343
• LogD (pH = 7.4): 3.1140623
• Log P: 3.114064
• 摩尔折射率: 105.2987 cm^3
• 极化性: 41.87399 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 2.82
• LOG S: -4.24
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5