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

• ChemBase编号: 81785
• 分子式: C13H11ClN4O
• 平均质量: 274.70564
• 单一同位素质量: 274.06213867
• SMILES: n1c(c2c(n(C)nc2)Cl)onc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1cnn(c1Cl)C
• InChI: InChI=1S/C13H11ClN4O/c1-8-3-5-9(6-4-8)12-16-13(19-17-12)10-7-15-18(2)11(10)14/h3-7H,1-2H3
• InChIKey: ABPUASARAIQVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-chloro-1-methylpyrazol-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD02089706
• PubChem SID: 162068904
• PubChem CID: 2777752

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2490351
• LogD (pH = 7.4): 3.2490413
• Log P: 3.2490416
• 摩尔折射率: 105.9373 cm^3
• 极化性: 28.270302 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true