N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(4-phenylphenyl)acetamide

• ChemBase编号: 832487
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O2/c22-16(18-11-15-19-17(23)21-20-15)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,22)(H2,19,20,21,23)
• InChIKey: PYAOFDOCBBPAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413792
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8159341
• LogD (pH = 7.4): 1.7794183
• Log P: 1.8164235
• 摩尔折射率: 85.8272 cm^3
• 极化性: 34.0261 Å^3
• 极化表面积: 82.59 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: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.11
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5