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

• ChemBase编号: 97566
• 分子式: C15H6F13N3O2
• 平均质量: 507.2062816
• 单一同位素质量: 507.02524331
• SMILES: [nH]1c(c(c(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1[N+](=O)[O-])c1ccccc1)F
• InChI: InChI=1S/C15H6F13N3O2/c16-10(17,9-8(31(32)33)7(29-30-9)6-4-2-1-3-5-6)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,(H,29,30)
• InChIKey: WLWDMDHCCCNTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitro-5-phenyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC传统名: 4-nitro-3-phenyl-5-(tridecafluorohexyl)-2H-pyrazole
• 别名: 4-Nitro-3-perfluorohexyl-5-phenyl-1H-pyrazole

登记号

• PubChem SID: 162104954
• PubChem CID: 2782551

理论计算性质

• Acid pKa: 7.7568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.549214
• LogD (pH = 7.4): 6.397912
• Log P: 6.551553
• 摩尔折射率: 81.0255 cm^3
• 极化性: 29.859415 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false