5-(1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole

• ChemBase编号: 637088
• 分子式: C14H12N4O
• 平均质量: 252.27128
• 单一同位素质量: 252.10111102
• SMILES: n1c(C2(CC2)c2ccccc2)noc1c1[nH]cnc1
• Canonical SMILES: c1ccc(cc1)C1(CC1)c1noc(n1)c1cnc[nH]1
• InChI: InChI=1S/C14H12N4O/c1-2-4-10(5-3-1)14(6-7-14)13-17-12(19-18-13)11-8-15-9-16-11/h1-5,8-9H,6-7H2,(H,15,16)
• InChIKey: RRZZZHDXFAWXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3H-imidazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• 别名: 5-(1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.944648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4126985
• LogD (pH = 7.4): 2.4965723
• Log P: 2.509076
• 摩尔折射率: 91.722 cm^3
• 极化性: 26.842426 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.0
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3