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

• ChemBase编号: 705879
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c12c(C(c3oc(cc3)CO)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: OCc1ccc(o1)C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C16H15N3O4/c20-9-11-3-4-14(23-11)12-6-15(21)18-16-13(12)7-17-19(16)8-10-2-1-5-22-10/h1-5,7,12,20H,6,8-9H2,(H,18,21)
• InChIKey: CHCPOQXJYXKKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[5-(hydroxymethyl)furan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[5-(hydroxymethyl)furan-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-furylmethyl)-4-[5-(hydroxymethyl)-2-furyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.08662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37421337
• LogD (pH = 7.4): 0.3742556
• Log P: 0.37425703
• 摩尔折射率: 93.151 cm^3
• 极化性: 30.35512 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.88
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4