3-{[6-oxo-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 314276
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c12c(C(Cn3c(=O)oc4c3cccc4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H17N5O3/c26-18-8-14(12-24-16-5-1-2-6-17(16)28-20(24)27)15-10-22-25(19(15)23-18)11-13-4-3-7-21-9-13/h1-7,9-10,14H,8,11-12H2,(H,23,26)
• InChIKey: VEXKBPSUZUDSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-oxo-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[6-oxo-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.6
• LOG S: -1.15
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.0437336
• LogD (pH = 7.4): 1.180977
• Log P: 1.1831346
• 摩尔折射率: 112.3174 cm^3
• 极化性: 38.03474 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.263538
• 质子受体: 5
• 质子供体: 1