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

• ChemBase编号: 93307
• 分子式: C11H6BrF11N2O2
• 平均质量: 487.0639752
• 单一同位素质量: 485.94369986
• SMILES: n1(c(c(c(n1)C(F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F)Br)C)C(=O)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)Br)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H6BrF11N2O2/c1-3-5(12)6(24-25(3)4(2)26)7(13,9(16,17)18)27-11(22,23)8(14,15)10(19,20)21/h1-2H3
• InChIKey: OJGRLGBFLGMUQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00153617
• PubChem SID: 162079992
• PubChem CID: 2735835

理论计算性质

• Acid pKa: 19.07733
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.916568
• LogD (pH = 7.4): 4.916568
• Log P: 4.916568
• 摩尔折射率: 68.8732 cm^3
• 极化性: 25.476606 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant