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

• ChemBase编号: 609917
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O3/c21-11(8-20-12(22)7-16-14(20)23)15-6-10-17-13(19-18-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,21)(H,16,23)(H,17,18,19)
• InChIKey: IURMWINJIQUFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.051114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17442182
• LogD (pH = 7.4): -0.25804538
• Log P: -0.17322871
• 摩尔折射率: 90.9585 cm^3
• 极化性: 30.556942 Å^3
• 极化表面积: 120.08 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: 3
• Log P: -0.48
• LOG S: -2.39
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5