7-fluoro-2-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 488763
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C16H16FN5OS/c1-9-7-13(12-4-3-11(17)8-14(12)19-9)15(23)18-5-6-24-16-20-10(2)21-22-16/h3-4,7-8H,5-6H2,1-2H3,(H,18,23)(H,20,21,22)
• InChIKey: RAGWQRZFBKSDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.54234
• LogD (pH = 7.4): 2.5001085
• Log P: 2.5442057
• 摩尔折射率: 92.7726 cm^3
• 极化性: 35.25057 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.357575
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2