1-methyl-3-phenyl-4-(quinoxalin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 840766
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1nc2c(nc1)cccc2
• Canonical SMILES: O=C1CC(c2cnc3c(n2)cccc3)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C21H17N5O/c1-26-21-19(20(25-26)13-7-3-2-4-8-13)14(11-18(27)24-21)17-12-22-15-9-5-6-10-16(15)23-17/h2-10,12,14H,11H2,1H3,(H,24,27)
• InChIKey: OSICQEGAHGIRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-4-(quinoxalin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-methyl-3-phenyl-4-(quinoxalin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-3-phenyl-4-quinoxalin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.185934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9432952
• LogD (pH = 7.4): 2.9433825
• Log P: 2.9433844
• 摩尔折射率: 112.7449 cm^3
• 极化性: 41.200367 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2