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

• ChemBase编号: 589883
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1[nH]nnc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N6O2S/c22-14-6-12(10-21(14)9-11-2-1-3-16-7-11)15(23)17-4-5-24-13-8-18-20-19-13/h1-3,7-8,12H,4-6,9-10H2,(H,17,23)(H,18,19,20)
• InChIKey: ZGGYBTUPRXQVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5646515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94681346
• LogD (pH = 7.4): -1.0914599
• Log P: -0.8708954
• 摩尔折射率: 90.7639 cm^3
• 极化性: 34.4966 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -0.78
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7