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

• ChemBase编号: 415781
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CC(Cc1nn(c(n1)c1cc(=O)[nH]c2c1cc(F)cc2)c1ccccn1)C
• InChI: InChI=1S/C20H18FN5O/c1-12(2)9-17-24-20(26(25-17)18-5-3-4-8-22-18)15-11-19(27)23-16-7-6-13(21)10-14(15)16/h3-8,10-12H,9H2,1-2H3,(H,23,27)
• InChIKey: LLCFLSLTKSNHGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4503508
• LogD (pH = 7.4): 4.450378
• Log P: 4.4503784
• 摩尔折射率: 112.6188 cm^3
• 极化性: 37.324467 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4