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

• ChemBase编号: 271754
• 分子式: C14H13FN2O2
• 平均质量: 260.2636232
• 单一同位素质量: 260.09610589
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H13FN2O2/c1-8-5-6-12(10(15)7-8)17-11-4-2-3-9(11)13(16-17)14(18)19/h5-7H,2-4H2,1H3,(H,18,19)
• InChIKey: JVVJFPDQLRMQET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12559985
• PubChem SID: 164327664
• PubChem CID: 28974091

理论计算性质

• Acid pKa: 3.1466424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2022526
• LogD (pH = 7.4): 0.0758824
• Log P: 3.5304
• 摩尔折射率: 69.4742 cm^3
• 极化性: 25.845465 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: 219 - 221°C
• 疏水性(logP): 3.406

产品相关信息

• 纯度: 95%