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

• ChemBase编号: 97555
• 分子式: C14H9F9N2O
• 平均质量: 392.2196888
• 单一同位素质量: 392.0571169
• SMILES: FC(C(C(C(c1n[nH]c(c1)c1ccc(cc1)OC)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H9F9N2O/c1-26-8-4-2-7(3-5-8)9-6-10(25-24-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-6H,1H3,(H,24,25)
• InChIKey: FUTCIVNJEZKLNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04039271
• PubChem SID: 162084161
• PubChem CID: 2782540

理论计算性质

• Acid pKa: 13.012772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.052607
• LogD (pH = 7.4): 5.052611
• Log P: 5.052612
• 摩尔折射率: 70.828 cm^3
• 极化性: 26.570171 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant