6-chloro-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 351505
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H17ClN4O/c1-10-6-13(21(3)19-10)9-18-16(22)15-7-11-4-5-12(17)8-14(11)20(15)2/h4-8H,9H2,1-3H3,(H,18,22)
• InChIKey: AHOSEIKXLGHGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.896374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0969026
• LogD (pH = 7.4): 2.09774
• Log P: 2.0977504
• 摩尔折射率: 98.6836 cm^3
• 极化性: 33.759197 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3