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

• ChemBase编号: 124029
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: c1(c(c(=O)n([nH]1)c1ccccc1)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c15-7-6-9-10(12(17)18)13-14(11(9)16)8-4-2-1-3-5-8/h1-5,13,15H,6-7H2,(H,17,18)
• InChIKey: RIAYLEYJKCNBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218382
• PubChem CID: 49651944

理论计算性质

• Acid pKa: 3.016718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8536594
• LogD (pH = 7.4): -3.184128
• Log P: 0.10587209
• 摩尔折射率: 74.508 cm^3
• 极化性: 23.948004 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