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

• ChemBase编号: 431914
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1nc2c([nH]c1=O)cccc2
• Canonical SMILES: CC(c1nn(c(n1)c1nc2ccccc2[nH]c1=O)c1ccncc1C)C
• InChI: InChI=1S/C19H18N6O/c1-11(2)17-23-18(25(24-17)15-8-9-20-10-12(15)3)16-19(26)22-14-7-5-4-6-13(14)21-16/h4-11H,1-3H3,(H,22,26)
• InChIKey: CGGFPHQHRPLECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.112849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3924127
• LogD (pH = 7.4): 3.012313
• Log P: 3.3767393
• 摩尔折射率: 102.9437 cm^3
• 极化性: 37.27604 Å^3
• 极化表面积: 85.06 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3