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

• ChemBase编号: 93341
• 分子式: C11H4F14N2O
• 平均质量: 446.1399048
• 单一同位素质量: 446.01000784
• SMILES: O=C(n1c(cc(n1)C(F)(C(F)(C(F)(F)F)F)F)C(C(F)(C(F)(F)F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H4F14N2O/c1-3(28)27-5(7(14,15)9(18,19)11(23,24)25)2-4(26-27)6(12,13)8(16,17)10(20,21)22/h2H,1H3
• InChIKey: OYZWCKRGVSEGTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00153611
• PubChem SID: 162080026
• PubChem CID: 2735829

理论计算性质

• Acid pKa: 18.910423
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.461358
• LogD (pH = 7.4): 4.461358
• Log P: 4.461358
• 摩尔折射率: 59.1406 cm^3
• 极化性: 21.706747 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant