3-(1-methyl-1H-imidazol-4-yl)-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 559678
• 分子式: C14H11N7O
• 平均质量: 293.28344
• 单一同位素质量: 293.10250801
• SMILES: c1(nc(on1)c1ccc(c2ncn[nH]2)cc1)c1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C14H11N7O/c1-21-6-11(16-8-21)13-18-14(22-20-13)10-4-2-9(3-5-10)12-15-7-17-19-12/h2-8H,1H3,(H,15,17,19)
• InChIKey: XACSPBAWSVBBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-4-yl)-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(1-methylimidazol-4-yl)-5-[4-(2H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazole
• 别名: 3-(1-methyl-1H-imidazol-4-yl)-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.24146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2131734
• LogD (pH = 7.4): 2.2122304
• Log P: 2.2696915
• 摩尔折射率: 112.6294 cm^3
• 极化性: 30.785112 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.6
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3