6-fluoro-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 514560
• 分子式: C14H12FN5O2S
• 平均质量: 333.3407832
• 单一同位素质量: 333.06957387
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H12FN5O2S/c15-8-1-2-11-9(5-8)10(6-12(21)19-11)13(22)16-3-4-23-14-17-7-18-20-14/h1-2,5-7H,3-4H2,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: DAWIBGXIJRBNFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.114609
• LogD (pH = 7.4): 0.83285344
• Log P: 1.1198319
• 摩尔折射率: 87.5996 cm^3
• 极化性: 31.25342 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5