1-[3-(nonafluorobutyl)-5-phenyl-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 97401
• 分子式: C15H9F9N2O
• 平均质量: 404.2303888
• 单一同位素质量: 404.0571169
• SMILES: n1(C(=O)C)nc(cc1c1ccccc1)C(C(F)(F)C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15H9F9N2O/c1-8(27)26-10(9-5-3-2-4-6-9)7-11(25-26)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-7H,1H3
• InChIKey: QFYJYZHJRXKGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(nonafluorobutyl)-5-phenyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(nonafluorobutyl)-5-phenylpyrazol-1-yl]ethanone
• 别名: 1-Acetyl-3(5)-(perfluorobutyl)-5(3)-phenylpyrazole

登记号

• MDL号: MFCD03424464
• PubChem SID: 162084009
• PubChem CID: 2782453

理论计算性质

• Acid pKa: 19.001078
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5300922
• LogD (pH = 7.4): 4.5300922
• Log P: 4.5300922
• 摩尔折射率: 73.6351 cm^3
• 极化性: 27.761492 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant