N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 332839
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(c(n(nc1C)C)Cl)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c(C)nn(c1Cl)C)NC(=O)C
• InChI: InChI=1S/C16H17ClN4O2/c1-8-15(16(17)21(3)20-8)12-7-14(23)19-13-6-10(18-9(2)22)4-5-11(12)13/h4-6,12H,7H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: MYXWEWGLSNLROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: N-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.409219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0531685
• LogD (pH = 7.4): 1.053434
• Log P: 1.0534378
• 摩尔折射率: 101.9933 cm^3
• 极化性: 33.078827 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.6
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2