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

• ChemBase编号: 745045
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cnnn1c1ccccc1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-12(2)9-16-19-15(20-25-16)11-22(3)17(24)14-10-18-21-23(14)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: UFWZUKRJZYPDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1904206
• LogD (pH = 7.4): 2.1904209
• Log P: 2.1904209
• 摩尔折射率: 94.4826 cm^3
• 极化性: 35.067474 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: 1.88
• LOG S: -3.29
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6