1-phenyl-3,5-bis(tridecafluorohexyl)-1H-pyrazole

• ChemBase编号: 100238
• 分子式: C21H6F26N2
• 平均质量: 780.2442232
• 单一同位素质量: 780.01158192
• SMILES: n1(c2ccccc2)c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1nn(c(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)F
• InChI: InChI=1S/C21H6F26N2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)8-6-9(49(48-8)7-4-2-1-3-5-7)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-6H
• InChIKey: KDCNVIFJBJGTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3,5-bis(tridecafluorohexyl)-1H-pyrazole
• IUPAC传统名: 1-phenyl-3,5-bis(tridecafluorohexyl)pyrazole
• 别名: 3,5-Bis(perfluorohexyl)-1-phenyl-1H-pyrazole

登记号

• MDL号: MFCD01075253
• PubChem SID: 162086283
• PubChem CID: 2736063

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 11.127039
• LogD (pH = 7.4): 11.12704
• Log P: 11.12704
• 摩尔折射率: 102.5526 cm^3
• 极化性: 38.383396 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant