1-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 555141
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc2c(n1C)cccc2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H26N4O/c1-13(2)24(12-17-14(3)21-23(6)15(17)4)20(25)19-11-16-9-7-8-10-18(16)22(19)5/h7-11,13H,12H2,1-6H3
• InChIKey: JQBYMKPJKZZBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-isopropyl-1-methyl-N-[(trimethylpyrazol-4-yl)methyl]indole-2-carboxamide
• 别名: N-isopropyl-1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.768254
• LogD (pH = 7.4): 2.770299
• Log P: 2.7703252
• 摩尔折射率: 113.2151 cm^3
• 极化性: 39.194447 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4