2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 618975
• 分子式: C15H18N8O3
• 平均质量: 358.35522
• 单一同位素质量: 358.15018648
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1nc(n[nH]1)c1nccnc1)CCC
• Canonical SMILES: CCCN1C(=O)C(NC1=O)CC(=O)NCc1nc(n[nH]1)c1cnccn1
• InChI: InChI=1S/C15H18N8O3/c1-2-5-23-14(25)9(19-15(23)26)6-12(24)18-8-11-20-13(22-21-11)10-7-16-3-4-17-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,24)(H,19,26)(H,20,21,22)
• InChIKey: WUYDPYOPAJUAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246388
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0459213
• LogD (pH = 7.4): -1.1012672
• Log P: -1.0451647
• 摩尔折射率: 99.99 cm^3
• 极化性: 34.361645 Å^3
• 极化表面积: 145.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.32
• LOG S: -2.0
• 极化表面积: 145.86 Å^2
• 可自由旋转的化学键: 7