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

• ChemBase编号: 97402
• 分子式: C17H9F13N2O
• 平均质量: 504.2454016
• 单一同位素质量: 504.05072978
• SMILES: n1(c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H9F13N2O/c1-8(33)32-10(9-5-3-2-4-6-9)7-11(31-32)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-7H,1H3
• InChIKey: GBITZRCUJLCGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-phenyl-3-(tridecafluorohexyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[5-phenyl-3-(tridecafluorohexyl)pyrazol-1-yl]ethanone
• 别名: 1-Acetyl-3(5)-perfluorohexyl-5(3)-phenyl-1H-pyrazole

登记号

• MDL号: MFCD03424465
• PubChem SID: 162084010
• PubChem CID: 2782452

理论计算性质

• Acid pKa: 19.001078
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.931378
• LogD (pH = 7.4): 5.931378
• Log P: 5.931378
• 摩尔折射率: 82.9711 cm^3
• 极化性: 31.297462 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant