3-(4-tert-butylphenyl)-5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-1,2,4-oxadiazole

• ChemBase编号: 81625
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: n1(c(c(c(n1)C)/C=C/c1nc(no1)c1ccc(cc1)C(C)(C)C)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=C/c1onc(n1)c1ccc(cc1)C(C)(C)C)Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-12-15(17(20)24(5)22-12)10-11-16-21-18(23-25-16)13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3
• InChIKey: MKMMTYGPWUNHDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00122294
• PubChem SID: 162068744
• PubChem CID: 5708847

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2977448
• LogD (pH = 7.4): 5.297959
• Log P: 5.297961
• 摩尔折射率: 123.9088 cm^3
• 极化性: 38.415154 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false