1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 620029
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1[nH]nnc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H21N5O2S/c1-12-2-4-13(5-3-12)10-22-11-14(8-16(22)23)17(24)18-6-7-25-15-9-19-21-20-15/h2-5,9,14H,6-8,10-11H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: JGZFNTMJKPGCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-5-oxo-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8565546
• LogD (pH = 7.4): 0.6406436
• Log P: 0.86019844
• 摩尔折射率: 97.962 cm^3
• 极化性: 37.123016 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: 2.31
• LOG S: -3.79
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7