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

• ChemBase编号: 848239
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)c2c(n1C)c(C)ccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-6-8-17-15(2)19(23(4)18(14)17)20(25)24(9-10-26-5)13-16-11-21-22(3)12-16/h6-8,11-12H,9-10,13H2,1-5H3
• InChIKey: HIQAZHMMPZYWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6457975
• LogD (pH = 7.4): 2.645877
• Log P: 2.6458778
• 摩尔折射率: 115.4324 cm^3
• 极化性: 39.8776 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 1.06
• LOG S: -2.69
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6