2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 500364
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C17H22N6O2S/c1-2-14-20-17(22-21-14)26-11-16(25)23(9-12-5-3-4-8-18-12)10-13-6-7-15(24)19-13/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,19,24)(H,20,21,22)/t13-/m0/s1
• InChIKey: JXGDOANVKHVATB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.955943
• LogD (pH = 7.4): 0.9181666
• Log P: 0.9744979
• 摩尔折射率: 100.1434 cm^3
• 极化性: 38.092327 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.03
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8