3-(4-tert-butylphenyl)-5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 81783
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: n1c(c2c(n(C)nc2)Cl)onc1c1ccc(cc1)C(C)(C)C
• Canonical SMILES: Cn1ncc(c1Cl)c1onc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17ClN4O/c1-16(2,3)11-7-5-10(6-8-11)14-19-15(22-20-14)12-9-18-21(4)13(12)17/h5-9H,1-4H3
• InChIKey: LZDIOCALCNGMMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02179953
• PubChem SID: 162068902
• PubChem CID: 2777750

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3383884
• LogD (pH = 7.4): 4.338395
• Log P: 4.338395
• 摩尔折射率: 119.562 cm^3
• 极化性: 33.78517 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true