N-(2-methoxyethyl)-3,4,7-trimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 663987
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-6-7-14(2)18-17(13)15(3)19(22-18)20(25)24(8-9-26-5)12-16-10-21-23(4)11-16/h6-7,10-11,22H,8-9,12H2,1-5H3
• InChIKey: NDQQQYNKWNCNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9355428
• LogD (pH = 7.4): 2.9356222
• Log P: 2.9356232
• 摩尔折射率: 115.5769 cm^3
• 极化性: 39.880215 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6