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

• ChemBase编号: 269082
• 分子式: C15H10F6N2O2
• 平均质量: 364.2425192
• 单一同位素质量: 364.06464689
• SMILES: c1(nn(c2c1CCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H10F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)23-11-3-1-2-10(11)12(22-23)13(24)25/h4-6H,1-3H2,(H,24,25)
• InChIKey: GRJMSGVAHFGMNY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09049308
• PubChem SID: 164324992
• PubChem CID: 16776855

理论计算性质

• Acid pKa: 3.1469235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.302031
• LogD (pH = 7.4): 1.1754909
• Log P: 4.629974
• 摩尔折射率: 76.164 cm^3
• 极化性: 27.072826 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.626

产品相关信息

• 纯度: 95%