5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 95759
• 分子式: C16H9ClF6N4O
• 平均质量: 422.7122792
• 单一同位素质量: 422.03690793
• SMILES: n1c(c(c(n1C)Cl)/C=C/c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=C/c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H9ClF6N4O/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11-24-14(26-28-11)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3
• InChIKey: MXEUVPHEEBOJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethenyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-{2-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]vinyl}-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD09998111
• PubChem SID: 162082408
• PubChem CID: 5709209

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6518335
• LogD (pH = 7.4): 5.651834
• Log P: 5.651834
• 摩尔折射率: 112.2268 cm^3
• 极化性: 32.055008 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false