1-(2,3-dimethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 283896
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(c(ccc1)C)C
• Canonical SMILES: OC(=O)c1nn(cc1O)c1cccc(c1C)C
• InChI: InChI=1S/C12H12N2O3/c1-7-4-3-5-9(8(7)2)14-6-10(15)11(13-14)12(16)17/h3-6,15H,1-2H3,(H,16,17)
• InChIKey: QFMWQBJTZSBBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-hydroxypyrazole-3-carboxylic acid
• 别名: 1-(2,3-dimethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD11133581
• PubChem SID: 180669427
• PubChem CID: 43133821

理论计算性质

• Acid pKa: 2.8424013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87187934
• LogD (pH = 7.4): -0.015599005
• Log P: 3.475775
• 摩尔折射率: 63.3672 cm^3
• 极化性: 23.891748 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.406

产品相关信息

• 纯度: 95%