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

• ChemBase编号: 413895
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1(c(nc(n1)C(C)C)c1c2c([nH]c(=O)c1)ccc(c2)F)c1ncccc1C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)c1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C20H18FN5O/c1-11(2)18-24-20(26(25-18)19-12(3)5-4-8-22-19)15-10-17(27)23-16-7-6-13(21)9-14(15)16/h4-11H,1-3H3,(H,23,27)
• InChIKey: DMXLFOUNTRTPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7585893
• LogD (pH = 7.4): 4.7586756
• Log P: 4.7586765
• 摩尔折射率: 113.0849 cm^3
• 极化性: 37.248745 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.89
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3