N-(2-hydroxyethyl)-1-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 547916
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2n(ccc2cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)n(C)cc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-17(14(2)22(4)20-13)12-23(9-10-24)19(25)16-6-5-15-7-8-21(3)18(15)11-16/h5-8,11,24H,9-10,12H2,1-4H3
• InChIKey: APEUHDLSUHQHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(trimethylpyrazol-4-yl)methyl]indole-6-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3847677
• LogD (pH = 7.4): 1.3868128
• Log P: 1.3868389
• 摩尔折射率: 110.4625 cm^3
• 极化性: 37.952137 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.46
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 5