5-methyl-3-(nonafluorobutyl)-1H-pyrazole

• ChemBase编号: 100845
• 分子式: C8H5F9N2
• 平均质量: 300.1243288
• 单一同位素质量: 300.03090215
• SMILES: n1c(cc([nH]1)C)C(C(F)(F)C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1cc([nH]n1)C)F
• InChI: InChI=1S/C8H5F9N2/c1-3-2-4(19-18-3)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H,1H3,(H,18,19)
• InChIKey: UEWLDKAYGDLRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(nonafluorobutyl)-1H-pyrazole
• IUPAC传统名: 3-methyl-5-(nonafluorobutyl)-2H-pyrazole
• 别名: 3-(Nonafluoro-1-butyl)-5-(methyl)pyrazole

登记号

• MDL号: MFCD00155878
• PubChem SID: 162087052
• PubChem CID: 2775813

理论计算性质

• Acid pKa: 14.110828
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8426023
• LogD (pH = 7.4): 3.8426178
• Log P: 3.842618
• 摩尔折射率: 44.5008 cm^3
• 极化性: 15.824468 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