4-(7-acetamido-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 756872
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: c1(c(n[nH]c1)C(=O)O)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c[nH]nc1C(=O)O)NC(=O)C
• InChI: InChI=1S/C15H14N4O4/c1-7(20)17-8-2-3-9-10(5-13(21)18-12(9)4-8)11-6-16-19-14(11)15(22)23/h2-4,6,10H,5H2,1H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)
• InChIKey: HHJCYBKAVVEOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-acetamido-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-(7-acetamido-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-[7-(acetylamino)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1474948
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8047069
• LogD (pH = 7.4): -2.9316335
• Log P: 0.5227695
• 摩尔折射率: 84.2641 cm^3
• 极化性: 30.048672 Å^3
• 极化表面积: 124.18 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: 5
• 质子供体: 4
• Log P: -0.83
• LOG S: -2.09
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 3