4-[5-(1H-pyrazol-3-yl)furan-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 564814
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c12c(NC(=O)CC2c2oc(c3n[nH]cc3)cc2)[nH]nc1c1ncccc1
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)[nH]nc2c1ccccn1
• InChI: InChI=1S/C18H14N6O2/c25-15-9-10(13-4-5-14(26-13)11-6-8-20-22-11)16-17(23-24-18(16)21-15)12-3-1-2-7-19-12/h1-8,10H,9H2,(H,20,22)(H2,21,23,24,25)
• InChIKey: XPJCTVVSLZPSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-3-(pyridin-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-(1H-pyrazol-3-yl)-2-furyl]-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: 8.588295
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7713505
• LogD (pH = 7.4): 1.7451355
• Log P: 1.7717242
• 摩尔折射率: 94.8025 cm^3
• 极化性: 37.41425 Å^3
• 极化表面积: 112.49 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: 3
• Log P: 2.35
• LOG S: -3.73
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 3