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

• ChemBase编号: 115014
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: n1(c(=O)c(c([nH]1)C(=O)O)CCO)c1c(cc(cc1)C)C
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8-3-4-11(9(2)7-8)16-13(18)10(5-6-17)12(15-16)14(19)20/h3-4,7,15,17H,5-6H2,1-2H3,(H,19,20)
• InChIKey: GCWLJHXQJOJRAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16652815
• PubChem SID: 162099806
• PubChem CID: 45496341

理论计算性质

• Acid pKa: 3.180821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.66111773
• LogD (pH = 7.4): -1.960066
• Log P: 1.1327149
• 摩尔折射率: 84.5904 cm^3
• 极化性: 27.457418 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

• 分配系数: 1.451

产品相关信息

• 纯度: 95+%