5-methoxy-3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 493304
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)c1[nH]c2c(c1C)cc(cc2)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C24H26N4O2/c1-14-8-6-7-9-22(14)28-17(4)20(13-25-28)16(3)26-24(29)23-15(2)19-12-18(30-5)10-11-21(19)27-23/h6-13,16,27H,1-5H3,(H,26,29)
• InChIKey: PQUVXIUJUZYDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1H-indole-2-carboxamide
• 别名: 5-methoxy-3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8204975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.361831
• LogD (pH = 7.4): 4.361923
• Log P: 4.3619246
• 摩尔折射率: 120.0855 cm^3
• 极化性: 46.555607 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: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -6.98
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4