1-benzoyl-3,5-bis(nonafluorobutyl)-1H-pyrazole

• ChemBase编号: 93378
• 分子式: C18H6F18N2O
• 平均质量: 608.2242976
• 单一同位素质量: 608.01927078
• SMILES: O=C(c1ccccc1)n1c(cc(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H6F18N2O/c19-11(20,13(23,24)15(27,28)17(31,32)33)8-6-9(38(37-8)10(39)7-4-2-1-3-5-7)12(21,22)14(25,26)16(29,30)18(34,35)36/h1-6H
• InChIKey: UDCDZRZPEPWCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3,5-bis(nonafluorobutyl)-1H-pyrazole
• IUPAC传统名: 1-benzoyl-3,5-bis(nonafluorobutyl)pyrazole
• 别名: 1-Benzoyl-3,5-bis(nonafluorobutyl)pyrazole

登记号

• MDL号: MFCD00153643
• PubChem SID: 162080063
• PubChem CID: 2735978

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.716818
• LogD (pH = 7.4): 7.716818
• Log P: 7.716818
• 摩尔折射率: 89.1471 cm^3
• 极化性: 32.31463 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant