6-fluoro-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 576676
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: n1c(n[nH]c1CCNC(=O)c1c2c([nH]c(=O)c1)ccc(c2)F)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H15FN6O2/c20-12-3-4-15-13(8-12)14(9-17(27)23-15)19(28)22-7-5-16-24-18(26-25-16)11-2-1-6-21-10-11/h1-4,6,8-10H,5,7H2,(H,22,28)(H,23,27)(H,24,25,26)
• InChIKey: WYHFMOYIIFTEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5
• Log P: 1.33
• LOG S: -3.09
• 质子受体: 5
• 质子供体: 3

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Log P: 1.7616739
• 摩尔折射率: 112.9684 cm^3
• 极化性: 37.4846 Å^3
• 极化表面积: 112.66 Å^2
• Acid pKa: 7.9853454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.753484
• LogD (pH = 7.4): 1.664439