3-(heptadecafluorooctyl)-5-(4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 97557
• 分子式: C18H9F17N2O
• 平均质量: 592.2497144
• 单一同位素质量: 592.04434266
• SMILES: O(c1ccc(cc1)c1cc(n[nH]1)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)C
• Canonical SMILES: COc1ccc(cc1)c1[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/C18H9F17N2O/c1-38-8-4-2-7(3-5-8)9-6-10(37-36-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-6H,1H3,(H,36,37)
• InChIKey: KITYPKVWCGBREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptadecafluorooctyl)-5-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 3-(heptadecafluorooctyl)-5-(4-methoxyphenyl)-1H-pyrazole
• 别名: 5-(4-Methoxyphenyl)-3-perfluorooctyl-1H-pyrazole

登记号

• PubChem SID: 162104951
• PubChem CID: 2782545

理论计算性质

• Acid pKa: 13.012784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.855178
• LogD (pH = 7.4): 7.8551817
• Log P: 7.8551826
• 摩尔折射率: 89.5 cm^3
• 极化性: 33.772118 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false