3-(4-chlorophenyl)-4-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 114947
• 分子式: C11H9ClN2O2
• 平均质量: 236.65436
• 单一同位素质量: 236.03525522
• SMILES: c1(c(c(n[nH]1)c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-6-9(13-14-10(6)11(15)16)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: VUWBFEYSOONJRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11656479
• PubChem SID: 162099918
• PubChem CID: 45496298

理论计算性质

• Acid pKa: 2.950842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49661636
• LogD (pH = 7.4): -0.4747983
• Log P: 3.0055556
• 摩尔折射率: 61.4893 cm^3
• 极化性: 24.050167 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: 2.947
• 疏水性(logP): 3.035

产品相关信息

• 纯度: 95%; 95+%