2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methylquinolin-6-yl)acetamide

• ChemBase编号: 614147
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1cc2c(nc(cc2)C)cc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)Nc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C19H20N4O2/c1-11-5-6-15-9-16(7-8-17(15)20-11)21-18(25)10-23-13(3)19(14(4)24)12(2)22-23/h5-9H,10H2,1-4H3,(H,21,25)
• InChIKey: TXKVCYHRURMYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methylquinolin-6-yl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-methylquinolin-6-yl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.242145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3425223
• LogD (pH = 7.4): 1.4887601
• Log P: 1.4909949
• 摩尔折射率: 107.9801 cm^3
• 极化性: 37.24995 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4