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

• ChemBase编号: 271953
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C15H16N2O2/c1-2-10-6-8-11(9-7-10)17-13-5-3-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
• InChIKey: KLAZVKFCHQJCHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09044876
• PubChem SID: 164327863
• PubChem CID: 16772554

理论计算性质

• Acid pKa: 3.146926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5043257
• LogD (pH = 7.4): 0.37778425
• Log P: 3.8322668
• 摩尔折射率: 73.8588 cm^3
• 极化性: 27.982347 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185°C
• 疏水性(logP): 3.781

产品相关信息

• 纯度: 95%