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

• ChemBase编号: 123178
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: c1(c(c(=O)[nH][nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)c1c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-7(6-4-2-1-3-5-6)8(10(14)15)11-12-9/h1-5H,(H,14,15)(H2,11,12,13)
• InChIKey: XFJKNSKUUNJAIV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217531
• PubChem CID: 12331981

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.4179077
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9365795
• LogD (pH = 7.4): -3.3311336
• Log P: 0.48888484
• 摩尔折射率: 63.399 cm^3
• 极化性: 19.698158 Å^3
• 极化表面积: 78.43 Å^2