1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 264509
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-9-5-2-3-7-11(9)16-12-8-4-6-10(12)13(15-16)14(17)18/h2-3,5,7H,4,6,8H2,1H3,(H,17,18)
• InChIKey: BSUHAOPZKGYUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(2-methylphenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• 别名: 1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD11551024
• PubChem SID: 164320419
• PubChem CID: 43363492

理论计算性质

• Acid pKa: 3.1468997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0597382
• LogD (pH = 7.4): -0.06678764
• Log P: 3.3876982
• 摩尔折射率: 69.2578 cm^3
• 极化性: 26.143524 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

• 熔点: 205 - 207°C
• 疏水性(logP): 3.252

产品相关信息

• 纯度: 95%