3-ethyl-1-methyl-N-(quinolin-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 774122
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(n(nc(c1)CC)C)C(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)Nc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H16N4O/c1-3-11-10-15(20(2)19-11)16(21)18-14-8-4-7-13-12(14)6-5-9-17-13/h4-10H,3H2,1-2H3,(H,18,21)
• InChIKey: CDVPKKAPSVNETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-(quinolin-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-(quinolin-5-yl)pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-N-5-quinolinyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.13261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.380962
• LogD (pH = 7.4): 2.4022725
• Log P: 2.4025524
• 摩尔折射率: 93.5121 cm^3
• 极化性: 31.739979 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3