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

• ChemBase编号: 95762
• 分子式: C19H18ClF3N4O
• 平均质量: 410.8206296
• 单一同位素质量: 410.11212356
• SMILES: n1c(c(c(n1C)Cl)/C=C/c1nc(no1)c1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=C/c1onc(n1)c1ccc(cc1)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C19H18ClF3N4O/c1-18(2,3)12-7-5-11(6-8-12)17-24-14(28-26-17)10-9-13-15(19(21,22)23)25-27(4)16(13)20/h5-10H,1-4H3
• InChIKey: AUELYMQDYJQSAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998112
• PubChem SID: 162082411
• PubChem CID: 5709212

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3626704
• LogD (pH = 7.4): 6.3626704
• Log P: 6.3626704
• 摩尔折射率: 124.919 cm^3
• 极化性: 37.766724 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