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

• ChemBase编号: 484281
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc(oc1C)c1ccccc1
• Canonical SMILES: O=C1CC(c2nc(oc2C)c2ccccc2)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C22H19N5O2/c1-13-19(25-22(29-13)14-8-4-3-5-9-14)15-12-17(28)24-21-18(15)20(26-27(21)2)16-10-6-7-11-23-16/h3-11,15H,12H2,1-2H3,(H,24,28)
• InChIKey: YZAHZKVMHPCAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9519312
• LogD (pH = 7.4): 2.9519517
• Log P: 2.9519527
• 摩尔折射率: 129.7843 cm^3
• 极化性: 42.56342 Å^3
• 极化表面积: 85.84 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: 2.15
• LOG S: -3.84
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3