2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase编号: 647528
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O3/c1-21-11(15(24)22(2)16(21)25)8-13(23)17-9-12-18-14(20-19-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,17,23)(H,18,19,20)
• InChIKey: XABRTFPPEGZLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.0512295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42665744
• LogD (pH = 7.4): 0.34305656
• Log P: 0.42785025
• 摩尔折射率: 100.2999 cm^3
• 极化性: 34.21624 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.19
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5