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

• ChemBase编号: 97514
• 分子式: C18H8ClF17N2O
• 平均质量: 626.6947744
• 单一同位素质量: 626.00537031
• SMILES: O(c1ccc(cc1)c1c(c(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)Cl)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)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/C18H8ClF17N2O/c1-39-7-4-2-6(3-5-7)9-8(19)10(38-37-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h2-5H,1H3,(H,37,38)
• InChIKey: VTVMGSFKAHKRFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04039260
• PubChem SID: 162084121
• PubChem CID: 2782483

理论计算性质

• Acid pKa: 12.287623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.459227
• LogD (pH = 7.4): 8.459222
• Log P: 8.459228
• 摩尔折射率: 94.3048 cm^3
• 极化性: 35.826595 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

分子性质

安全信息

• 保存注意事项: Irritant