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

• ChemBase编号: 271617
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C15H16N2O2/c1-9-6-7-12(10(2)8-9)17-13-5-3-4-11(13)14(16-17)15(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
• InChIKey: NPKVHGWVRWFRLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10693476
• PubChem SID: 164327527
• PubChem CID: 43123858

理论计算性质

• Acid pKa: 3.1468997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5731596
• LogD (pH = 7.4): 0.44663376
• Log P: 3.9011195
• 摩尔折射率: 74.299 cm^3
• 极化性: 27.905514 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: 198 - 200°C
• 疏水性(logP): 3.751

产品相关信息

• 纯度: 95%