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

• ChemBase编号: 255902
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(12)13(15-16)14(17)18/h5-8H,2-4H2,1H3,(H,17,18)
• InChIKey: BPFQULCHXXUGSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09050458
• PubChem SID: 164311812
• PubChem CID: 16777987

理论计算性质

• Acid pKa: 3.146926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0597571
• LogD (pH = 7.4): -0.06678441
• Log P: 3.3876982
• 摩尔折射率: 69.2578 cm^3
• 极化性: 26.14216 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: 224 - 226°C
• 疏水性(logP): 3.355

产品相关信息

• 纯度: 95%