3-(heptadecafluorooctyl)-4-nitro-5-phenyl-1H-pyrazole

• ChemBase编号: 97567
• 分子式: C17H6F17N3O2
• 平均质量: 607.2212944
• 单一同位素质量: 607.01885619
• SMILES: FC(C(C(C(C(C(C(C(c1n[nH]c(c1[N+](=O)[O-])c1ccccc1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c([nH]nc1C(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
• InChI: InChI=1S/C17H6F17N3O2/c18-10(19,9-8(37(38)39)7(35-36-9)6-4-2-1-3-5-6)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,(H,35,36)
• InChIKey: XTOBJHWLZCBMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptadecafluorooctyl)-4-nitro-5-phenyl-1H-pyrazole
• IUPAC传统名: 3-(heptadecafluorooctyl)-4-nitro-5-phenyl-1H-pyrazole
• 别名: 4-Nitro-3-perfluorooctyl-5-phenyl-1H-pyrazole

登记号

• PubChem SID: 162104955
• PubChem CID: 2782552

理论计算性质

• Acid pKa: 7.7568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.9504995
• LogD (pH = 7.4): 7.799197
• Log P: 7.9528384
• 摩尔折射率: 90.3615 cm^3
• 极化性: 33.53654 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false