3-acetamido-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

• ChemBase编号: 655935
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(NC(=O)C)ccc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-12(24)20-15-9-5-8-14(10-15)18(25)19-11-16-21-17(23-22-16)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,19,25)(H,20,24)(H,21,22,23)
• InChIKey: PJSYQJJLOYBTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-acetamido-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-(acetylamino)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.050637
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2273133
• LogD (pH = 7.4): 2.1436095
• Log P: 2.2285078
• 摩尔折射率: 107.1083 cm^3
• 极化性: 35.673836 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.11
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5