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

• ChemBase编号: 264261
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1(c(c(=O)n([nH]1)c1ccc(cc1)C)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10(6-7-16)11(14-15)13(18)19/h2-5,14,16H,6-7H2,1H3,(H,18,19)
• InChIKey: KZNSDIWJCWRIEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD14705593
• PubChem SID: 164320171
• PubChem CID: 47002184

理论计算性质

• Acid pKa: 3.1014087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2573543
• LogD (pH = 7.4): -2.5717468
• Log P: 0.61929345
• 摩尔折射率: 79.5492 cm^3
• 极化性: 25.701502 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): -0.809

产品相关信息

• 纯度: 95%