3-ethyl-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 725550
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H24N4O/c1-5-15-16-8-6-7-9-17(16)21-18(15)19(24)22(4)11-14-10-20-23(12-14)13(2)3/h6-10,12-13,21H,5,11H2,1-4H3
• InChIKey: OGUARASARPKNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1736372
• LogD (pH = 7.4): 3.1737063
• Log P: 3.1737075
• 摩尔折射率: 108.2194 cm^3
• 极化性: 37.514965 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: 1.59
• LOG S: -2.92
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5