2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 403268
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H16N6OS/c26-18(21-9-10-27-19-22-12-23-25-19)15-11-17(13-5-7-20-8-6-13)24-16-4-2-1-3-14(15)16/h1-8,11-12H,9-10H2,(H,21,26)(H,22,23,25)
• InChIKey: UGSHIYQFVQKVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]quinoline-4-carboxamide
• 别名: 2-(4-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.407775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4689958
• LogD (pH = 7.4): 2.205569
• Log P: 2.4927871
• 摩尔折射率: 105.9476 cm^3
• 极化性: 42.11649 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6