4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 645793
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c12c(C(c3c4n(nc3)cccn4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2)Cc1cccnc1)c1cnn2c1nccc2
• InChI: InChI=1S/C18H15N7O/c26-16-7-13(14-9-21-24-6-2-5-20-17(14)24)15-10-22-25(18(15)23-16)11-12-3-1-4-19-8-12/h1-6,8-10,13H,7,11H2,(H,23,26)
• InChIKey: PZIDOSGDDVAGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5017028
• LogD (pH = 7.4): 0.6389627
• Log P: 0.6411205
• 摩尔折射率: 117.1575 cm^3
• 极化性: 35.25795 Å^3
• 极化表面积: 90.0 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: 0.24
• LOG S: -1.94
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3