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

• ChemBase编号: 663913
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1nnc(o1)C
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C17H17N7O/c1-3-24-17(18-10-20-24)16-15(13-7-5-4-6-8-13)19-11-23(16)9-14-22-21-12(2)25-14/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: GEBWCZWIUOGLNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0229074
• LogD (pH = 7.4): 1.0561472
• Log P: 1.0565913
• 摩尔折射率: 115.7848 cm^3
• 极化性: 36.11726 Å^3
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.96
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5