2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 857069
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1cc(ccc1)C)CC(=O)N
• Canonical SMILES: Cc1cccc(c1)n1nc(n(c1=O)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-12-6-5-9-14(10-12)21-17(23)20(11-15(18)22)16(19-21)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,18,22)
• InChIKey: XZAXYGJWIHZSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: 2-[1-(3-methylphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.30903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5840888
• LogD (pH = 7.4): 2.5840888
• Log P: 2.5840888
• 摩尔折射率: 86.3551 cm^3
• 极化性: 32.571953 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.0
• 极化表面积: 82.91 Å^2
• 可自由旋转的化学键: 4