N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 374603
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-13-9-14(2)18-17(10-13)15(3)19(22-18)20(25)23(4)8-6-7-16-11-21-24(5)12-16/h9-12,22H,6-8H2,1-5H3
• InChIKey: CVTCZTRPZJWZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7157245
• LogD (pH = 7.4): 3.7158272
• Log P: 3.7158287
• 摩尔折射率: 113.8894 cm^3
• 极化性: 39.203487 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5