2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 355475
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc(n[nH]1)c1cnccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N7O3/c1-22-11(15(25)23(2)16(22)26)8-13(24)18-7-5-12-19-14(21-20-12)10-4-3-6-17-9-10/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: VWPGINXZQSVHNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6233261
• LogD (pH = 7.4): -0.71236944
• Log P: -0.6151365
• 摩尔折射率: 102.8424 cm^3
• 极化性: 35.194645 Å^3
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.53
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 6