1-[3,5-bis(nonafluorobutyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 100791
• 分子式: C13H4F18N2O
• 平均质量: 546.1549176
• 单一同位素质量: 546.00362072
• SMILES: n1(nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)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
• InChI: InChI=1S/C13H4F18N2O/c1-3(34)33-5(7(16,17)9(20,21)11(24,25)13(29,30)31)2-4(32-33)6(14,15)8(18,19)10(22,23)12(26,27)28/h2H,1H3
• InChIKey: LFLWTZBRQAFGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(nonafluorobutyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3,5-bis(nonafluorobutyl)pyrazol-1-yl]ethanone
• 别名: 1-Acetyl-3,5-bis(nonafluorobutyl)-1H-pyrazole

登记号

• MDL号: MFCD00153612
• PubChem SID: 162087539
• PubChem CID: 2735830

理论计算性质

• Acid pKa: 18.910574
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8626437
• LogD (pH = 7.4): 5.8626437
• Log P: 5.8626437
• 摩尔折射率: 68.4766 cm^3
• 极化性: 25.500721 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant