1-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 115015
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(c(c(=O)n([nH]1)c1cc(c(cc1)C)C)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8-3-4-10(7-9(8)2)16-13(18)11(5-6-17)12(15-16)14(19)20/h3-4,7,15,17H,5-6H2,1-2H3,(H,19,20)
• InChIKey: GNXMKCNXSVROBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• 别名: 1-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD16652816
• PubChem SID: 162099807
• PubChem CID: 45496342

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1749246
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6671843
• LogD (pH = 7.4): -1.9657977
• Log P: 1.1327149
• 摩尔折射率: 84.5904 cm^3
• 极化性: 27.456614 Å^3
• 极化表面积: 89.87 Å^2

分子性质

理化性质

• 分配系数: 1.451

产品相关信息

• 纯度: 95+%