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

• ChemBase编号: 649894
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnnn1c1ccccc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-24(13-17-21-18(22-27-17)14-8-4-2-5-9-14)19(26)16-12-20-23-25(16)15-10-6-3-7-11-15/h2-12H,13H2,1H3
• InChIKey: JHEFMUVDYRTGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-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): 2.6566203
• LogD (pH = 7.4): 2.6566205
• Log P: 2.6566205
• 摩尔折射率: 111.4928 cm^3
• 极化性: 38.032063 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: 2.25
• LOG S: -3.75
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5