1-[3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 100778
• 分子式: C19H9F17N2O
• 平均质量: 604.2604144
• 单一同位素质量: 604.04434266
• SMILES: n1(c(cc(n1)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)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1c1ccccc1)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/C19H9F17N2O/c1-8(39)38-10(9-5-3-2-4-6-9)7-11(37-38)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-7H,1H3
• InChIKey: FQLGJDPQIDNVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(heptadecafluorooctyl)-5-phenyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(heptadecafluorooctyl)-5-phenylpyrazol-1-yl]ethanone
• 别名: 1-Acetyl-3-perfluorooctyl-5-phenyl-1H-pyrazole

登记号

• MDL号: MFCD03424466
• PubChem SID: 162087913
• PubChem CID: 2782454

理论计算性质

• Acid pKa: 19.001078
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.332663
• LogD (pH = 7.4): 7.332663
• Log P: 7.332663
• 摩尔折射率: 92.3071 cm^3
• 极化性: 34.93021 Å^3
• 极化表面积: 34.89 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