3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 33804
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(n[nH]c(c1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: KLZBOPQBGJBTRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05170048; MFCD03420243
• PubChem SID: 160997111
• PubChem CID: 4598704

理论计算性质

• Acid pKa: 3.4912982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91004395
• LogD (pH = 7.4): -0.46432316
• Log P: 2.9149323
• 摩尔折射率: 61.7257 cm^3
• 极化性: 23.944551 Å^3
• 极化表面积: 65.98 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

• 分配系数: 2.729

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%