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

• ChemBase编号: 755282
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2/c1-25(13-16-12-19(24-23-16)14-6-4-3-5-7-14)21(26)20-11-15-10-17(27-2)8-9-18(15)22-20/h3-12,22H,13H2,1-2H3,(H,23,24)
• InChIKey: WVBXTDIIRMEYFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1139345
• LogD (pH = 7.4): 3.1140602
• Log P: 3.114064
• 摩尔折射率: 105.2987 cm^3
• 极化性: 41.957394 Å^3
• 极化表面积: 74.01 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: 1.69
• LOG S: -3.27
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5