5-(4-methoxyphenyl)-3-(tridecafluorohexyl)-1H-pyrazole

• ChemBase编号: 97552
• 分子式: C16H9F13N2O
• 平均质量: 492.2347016
• 单一同位素质量: 492.05072978
• SMILES: O(c1ccc(cc1)c1cc(n[nH]1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H9F13N2O/c1-32-8-4-2-7(3-5-8)9-6-10(31-30-9)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-6H,1H3,(H,30,31)
• InChIKey: TWTFCKGWKYXBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-(tridecafluorohexyl)-2H-pyrazole
• 别名: 5-(4-Methoxyphenyl)-3-perfluorohexyl-1H-pyrazole

登记号

• MDL号: MFCD04039268
• PubChem SID: 162084159
• PubChem CID: 2782543

理论计算性质

• Acid pKa: 13.012784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.453892
• LogD (pH = 7.4): 6.4538965
• Log P: 6.4538975
• 摩尔折射率: 80.164 cm^3
• 极化性: 30.124836 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant