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

• ChemBase编号: 255937
• 分子式: C14H11F3N2O2
• 平均质量: 296.2445496
• 单一同位素质量: 296.07726226
• SMILES: c1(nn(c2c1CCC2)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)19-11-6-2-5-10(11)12(18-19)13(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)
• InChIKey: BCKKDVXQFGXEFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09049514
• PubChem SID: 164311847
• PubChem CID: 16777060

理论计算性质

• Acid pKa: 3.1469247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4241834
• LogD (pH = 7.4): 0.29764253
• Log P: 3.7521253
• 摩尔折射率: 70.1903 cm^3
• 极化性: 25.562845 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

• 疏水性(logP): 3.879

产品相关信息

• 纯度: 95%