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

• ChemBase编号: 122300
• 分子式: C7H7F3N2
• 平均质量: 176.1390896
• 单一同位素质量: 176.05613289
• SMILES: c1(n[nH]c2c1CCC2)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c2c1CCC2)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-4-2-1-3-5(4)11-12-6/h1-3H2,(H,11,12)
• InChIKey: STVFXOQFVSGNKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216653
• PubChem CID: 1503280

理论计算性质

• Acid pKa: 15.018905
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3129041
• LogD (pH = 7.4): 2.3129077
• Log P: 2.312908
• 摩尔折射率: 38.2598 cm^3
• 极化性: 13.133842 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true