N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 588564
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1c([nH]nc1CC)SCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-5-11-17-14(19-18-11)23-8-12(21)16-10-6-13(22)20(7-10)9-15(2,3)4/h10H,5-9H2,1-4H3,(H,16,21)(H,17,18,19)
• InChIKey: NUIQBTXXPDFTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7062942
• LogD (pH = 7.4): 1.6509645
• Log P: 1.707061
• 摩尔折射率: 91.5972 cm^3
• 极化性: 34.922752 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7