5-oxo-1-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 654433
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1[nH]nnc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H19N5O2S/c1-8(2)17-7-9(5-11(17)18)12(19)13-3-4-20-10-6-14-16-15-10/h6,8-9H,3-5,7H2,1-2H3,(H,13,19)(H,14,15,16)
• InChIKey: CBLSLEXGNVWMOT-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.6079569
• LogD (pH = 7.4): -0.8238679
• Log P: -0.6043131
• 摩尔折射率: 77.4756 cm^3
• 极化性: 29.499575 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.29
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6