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

• ChemBase编号: 123068
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: c1(c(c(=O)[nH][nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)c1C
• InChI: InChI=1S/C5H6N2O3/c1-2-3(5(9)10)6-7-4(2)8/h1H3,(H,9,10)(H2,6,7,8)
• InChIKey: QWUJNMFVWICHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217421
• PubChem CID: 18183472

理论计算性质

• Acid pKa: 3.0631034
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7009034
• LogD (pH = 7.4): -4.1288214
• Log P: -0.7836525
• 摩尔折射率: 43.304 cm^3
• 极化性: 12.019878 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true