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

• ChemBase编号: 406574
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(nnn(c1)Cc1ccc(c2nc(on2)C)cc1)c1n(ccn1)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C16H15N7O/c1-11-18-15(20-24-11)13-5-3-12(4-6-13)9-23-10-14(19-21-23)16-17-7-8-22(16)2/h3-8,10H,9H2,1-2H3
• InChIKey: OAPPKNRVPJLKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.3700497
• LogD (pH = 7.4): 2.4393337
• Log P: 2.4403045
• 摩尔折射率: 120.98 cm^3
• 极化性: 33.625072 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
• 质子受体: 5
• 质子供体: 0