3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 237136
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1nn(cc1C(=O)O)c1ccccc1C
• InChI: InChI=1S/C19H18N2O2/c1-3-14-8-10-15(11-9-14)18-16(19(22)23)12-21(20-18)17-7-5-4-6-13(17)2/h4-12H,3H2,1-2H3,(H,22,23)
• InChIKey: GSVUCMSCGKUEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
• 别名: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD06655064
• PubChem SID: 164293046
• PubChem CID: 3710561

理论计算性质

• Acid pKa: 3.3614013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0922368
• LogD (pH = 7.4): 1.8076882
• Log P: 5.221134
• 摩尔折射率: 91.1235 cm^3
• 极化性: 36.10052 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 5.087

产品相关信息

• 纯度: 95%