3-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole

• ChemBase编号: 95709
• 分子式: C17H11ClF6N4O
• 平均质量: 436.7388592
• 单一同位素质量: 436.05255799
• SMILES: n1(c(c(c(n1)C)/C=C/c1nc(no1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=C/c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• InChI: InChI=1S/C17H11ClF6N4O/c1-8-12(14(18)28(2)26-8)3-4-13-25-15(27-29-13)9-5-10(16(19,20)21)7-11(6-9)17(22,23)24/h3-7H,1-2H3
• InChIKey: FVDQLEVRBUKBCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998110
• PubChem SID: 162082358
• PubChem CID: 5709185

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.465232
• LogD (pH = 7.4): 5.465446
• Log P: 5.465449
• 摩尔折射率: 117.1903 cm^3
• 极化性: 33.76311 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