6-fluoro-4-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 425981
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(nc(n[nH]1)CC(C)C)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CC(Cc1n[nH]c(n1)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C15H17FN4O/c1-8(2)5-13-18-15(20-19-13)11-7-14(21)17-12-4-3-9(16)6-10(11)12/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: HUTDWFJGEWUUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.523556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.892163
• LogD (pH = 7.4): 2.8620436
• Log P: 2.8926318
• 摩尔折射率: 79.7596 cm^3
• 极化性: 28.825142 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3