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

• ChemBase编号: 345305
• 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)NCCSc1ncn[nH]1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H18N6O2S/c22-13-7-11(8-21(13)9-12-3-1-2-4-16-12)14(23)17-5-6-24-15-18-10-19-20-15/h1-4,10-11H,5-9H2,(H,17,23)(H,18,19,20)
• InChIKey: ORTYUAHGJJXCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.407745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5230171
• LogD (pH = 7.4): -0.7873134
• Log P: -0.5001083
• 摩尔折射率: 91.2788 cm^3
• 极化性: 34.503765 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: -1.22
• LOG S: -0.69
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7