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

• ChemBase编号: 524523
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H18N6O2/c1-3-14-18-19-15(24-14)11-21(4-2)16(23)13-10-22(20-17-13)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
• InChIKey: MHUIOKLFHXKIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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): 1.321519
• LogD (pH = 7.4): 1.321519
• Log P: 1.321519
• 摩尔折射率: 89.9579 cm^3
• 极化性: 33.235622 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.24
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6