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

• ChemBase编号: 99708
• 分子式: C12H5F17N2
• 平均质量: 500.1543544
• 单一同位素质量: 500.01812791
• SMILES: n1c(cc([nH]1)C)C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Cc1[nH]nc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H5F17N2/c1-3-2-4(31-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,31)
• InChIKey: ZZAFDXWUOUYUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 3-(heptadecafluorooctyl)-5-methyl-1H-pyrazole
• 别名: 3-(Perfluoro-n-octyl)-5-methylpyrazole

登记号

• MDL号: MFCD00155801
• PubChem SID: 162085965
• PubChem CID: 2776320

理论计算性质

• Acid pKa: 14.110841
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.645173
• LogD (pH = 7.4): 6.645189
• Log P: 6.645189
• 摩尔折射率: 63.1728 cm^3
• 极化性: 23.383064 Å^3
• 极化表面积: 28.68 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