N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 683228
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N6O2S/c1-11-19-16(21-20-11)25-6-5-18-15(24)13-7-14(23)22(10-13)9-12-3-2-4-17-8-12/h2-4,8,13H,5-7,9-10H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: AFZUFWSCFKHESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.357699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3674106E-4
• LogD (pH = 7.4): 0.028577063
• Log P: 0.073675096
• 摩尔折射率: 96.4254 cm^3
• 极化性: 36.25796 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: -0.97
• LOG S: -1.01
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7