N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 597213
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-20(10-14-16-11(2)23-18-14)15(22)13-9-21(19-17-13)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
• InChIKey: OWHYDZUWBBRMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6745505
• LogD (pH = 7.4): 1.6745507
• Log P: 1.6745507
• 摩尔折射率: 85.2052 cm^3
• 极化性: 31.40297 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.99
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5