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

• ChemBase编号: 97511
• 分子式: C14H8ClF9N2O
• 平均质量: 426.6647488
• 单一同位素质量: 426.01814455
• SMILES: O(c1ccc(cc1)c1c(c(n[nH]1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)Cl)C
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1Cl)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H8ClF9N2O/c1-27-7-4-2-6(3-5-7)9-8(15)10(26-25-9)11(16,17)12(18,19)13(20,21)14(22,23)24/h2-5H,1H3,(H,25,26)
• InChIKey: ZMVAMPSKIYWHPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04039258
• PubChem SID: 162084118
• PubChem CID: 2782481

理论计算性质

• Acid pKa: 12.287615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.656656
• LogD (pH = 7.4): 5.656651
• Log P: 5.6566567
• 摩尔折射率: 75.6328 cm^3
• 极化性: 28.628656 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