1-{5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazol-1-yl}ethan-1-one

• ChemBase编号: 93370
• 分子式: C11H6F11N3O4
• 平均质量: 453.1654752
• 单一同位素质量: 453.01826611
• SMILES: n1(c(c([N+](=O)[O-])c(n1)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C)C(=O)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)[N+](=O)[O-])C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H6F11N3O4/c1-3-5(25(27)28)6(23-24(3)4(2)26)7(12,9(15,16)17)29-11(21,22)8(13,14)10(18,19)20/h1-2H3
• InChIKey: PMEWGMCLMNHHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-{5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]pyrazol-1-yl}ethanone
• 别名: 1-Acetyl-3-[1-(heptafluoropropoxy)-1,2,2,2-tetrafluoroethyl]-5-methyl-4-nitro-1H-pyrazole

登记号

• MDL号: MFCD00153631
• PubChem SID: 162080055
• PubChem CID: 2735845

理论计算性质

• Acid pKa: 18.905281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.087799
• LogD (pH = 7.4): 4.087799
• Log P: 4.087799
• 摩尔折射率: 68.5751 cm^3
• 极化性: 24.410498 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant