5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole

• ChemBase编号: 100653
• 分子式: C9H4F11N3O3
• 平均质量: 411.1287952
• 单一同位素质量: 411.00770142
• SMILES: n1c(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)c(c([nH]1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]nc1C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H4F11N3O3/c1-2-3(23(24)25)4(22-21-2)5(10,7(13,14)15)26-9(19,20)6(11,12)8(16,17)18/h1H3,(H,21,22)
• InChIKey: PFLNFQQYSZYSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-nitro-3-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-4-nitro-5-[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]-2H-pyrazole
• 别名: 3-[Tetrafluoro-1-(heptafluoropropoxy)ethyl]-5-methyl-4-(nitro)pyrazole

登记号

• MDL号: MFCD00155930
• PubChem SID: 162087749
• PubChem CID: 2776674

理论计算性质

• Acid pKa: 8.625334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7676725
• LogD (pH = 7.4): 4.743512
• Log P: 4.76799
• 摩尔折射率: 59.3048 cm^3
• 极化性: 20.807552 Å^3
• 极化表面积: 83.73 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