1-methyl-3-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 114074
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1(n(nc(c1)c1c(C)cccc1)C)C(=O)O
• Canonical SMILES: Cc1ccccc1c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O2/c1-8-5-3-4-6-9(8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
• InChIKey: VINZRIOXUAXYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-5-(2-methylphenyl)pyrazole-3-carboxylic acid
• 别名: 1-methyl-3-(o-tolyl)-1H-pyrazole-5-carboxylic acid; 1-methyl-3-(2-methylphenyl)-1{H}-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD12215492
• PubChem SID: 162099023
• PubChem CID: 33675877

理论计算性质

• Acid pKa: 3.2773554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3155007
• LogD (pH = 7.4): -0.9067508
• Log P: 2.525187
• 摩尔折射率: 71.9005 cm^3
• 极化性: 23.942492 Å^3
• 极化表面积: 55.12 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: 1.775

产品相关信息

• 纯度: 95+%