1-(8-acetamidoquinolin-5-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 743054
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1(nc(cc1C)C(=O)O)c1c2c(c(NC(=O)C)cc1)nccc2
• Canonical SMILES: CC(=O)Nc1ccc(c2c1nccc2)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C16H14N4O3/c1-9-8-13(16(22)23)19-20(9)14-6-5-12(18-10(2)21)15-11(14)4-3-7-17-15/h3-8H,1-2H3,(H,18,21)(H,22,23)
• InChIKey: MFXWIUXPBAGPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-acetamidoquinolin-5-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(8-acetamidoquinolin-5-yl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-[8-(acetylamino)quinolin-5-yl]-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8674788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60149497
• LogD (pH = 7.4): -1.7516537
• Log P: 1.1076487
• 摩尔折射率: 85.2379 cm^3
• 极化性: 33.000454 Å^3
• 极化表面积: 97.11 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: 2
• Log P: 1.92
• LOG S: -3.1
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3