4-chloro-3-(heptafluoropropyl)-5-(4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 97515
• 分子式: C13H8ClF7N2O
• 平均质量: 376.6572424
• 单一同位素质量: 376.02133811
• SMILES: [nH]1nc(C(C(C(F)(F)F)(F)F)(F)F)c(c1c1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H8ClF7N2O/c1-24-7-4-2-6(3-5-7)9-8(14)10(23-22-9)11(15,16)12(17,18)13(19,20)21/h2-5H,1H3,(H,22,23)
• InChIKey: HYINKJGWZOYFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-(heptafluoropropyl)-5-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-3-(heptafluoropropyl)-5-(4-methoxyphenyl)-1H-pyrazole
• 别名: 4-Chloro-5-(4-methoxyphenyl)-3-perfluopropylpyrazole

登记号

• MDL号: MFCD04039261
• PubChem SID: 162084122
• PubChem CID: 2782484

理论计算性质

• Acid pKa: 12.287194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.956013
• LogD (pH = 7.4): 4.9560084
• Log P: 4.956014
• 摩尔折射率: 70.9648 cm^3
• 极化性: 26.904942 Å^3
• 极化表面积: 37.91 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