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

• ChemBase编号: 654934
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-13-21-18(23-27-13)15-9-7-14(8-10-15)11-20-19(26)17-12-25(24-22-17)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,20,26)
• InChIKey: QBVXPGIKLJOMEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.570597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.974136
• LogD (pH = 7.4): 2.97411
• Log P: 2.9741366
• 摩尔折射率: 111.4603 cm^3
• 极化性: 37.95285 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5