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

• ChemBase编号: 93568
• 分子式: C17H7F17N2
• 平均质量: 562.2237344
• 单一同位素质量: 562.03377797
• SMILES: [nH]1nc(C(F)(C(F)(C(F)(C(F)(C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)F)F)F)F)cc1c1ccccc1
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1)c1ccccc1)F
• InChI: InChI=1S/C17H7F17N2/c18-10(19,9-6-8(35-36-9)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-6H,(H,35,36)
• InChIKey: JFFBORNEMOAZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazole
• IUPAC传统名: 3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazole
• 别名: 3-Perfluorooctyl-5-phenyl-1H-pyrazole

登记号

• MDL号: MFCD04039180
• PubChem SID: 162080253
• PubChem CID: 2782576

理论计算性质

• Acid pKa: 12.9640045
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.01285
• LogD (pH = 7.4): 8.012853
• Log P: 8.012855
• 摩尔折射率: 83.0368 cm^3
• 极化性: 31.270618 Å^3
• 极化表面积: 28.68 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