3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 9252
• 分子式: C7H2F10N2
• 平均质量: 304.088212
• 单一同位素质量: 304.00583027
• SMILES: c1(cc([nH]n1)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H2F10N2/c8-4(9,6(13,14)7(15,16)17)2-1-3(19-18-2)5(10,11)12/h1H,(H,18,19)
• InChIKey: NRCIMEQWUAWYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole
• 别名: 5-(Trifluoromethyl)-3-(heptafluoropropyl)pyrazole; 3-(Heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD00156054
• PubChem SID: 160972559
• PubChem CID: 2782582

理论计算性质

• Acid pKa: 9.054088
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7401435
• LogD (pH = 7.4): 3.7309728
• Log P: 3.7402637
• 摩尔折射率: 40.5343 cm^3
• 极化性: 14.360499 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• TSCA收录: false