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

• ChemBase编号: 603110
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(ncn[nH]1)C(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H15N5O2/c23-15(9-12-5-2-1-3-6-12)20-13-7-4-8-14(10-13)21-17(24)16-18-11-19-22-16/h1-8,10-11H,9H2,(H,20,23)(H,21,24)(H,18,19,22)
• InChIKey: ZZTVTEVJCZUGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-phenylacetamido)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[3-(2-phenylacetamido)phenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{3-[(2-phenylacetyl)amino]phenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.877972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9848869
• LogD (pH = 7.4): 0.8559846
• Log P: 2.13239
• 摩尔折射率: 93.5151 cm^3
• 极化性: 33.361984 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: 1.92
• LOG S: -3.18
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5