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

• ChemBase编号: 547028
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c12c(C(c3nc4c([nH]3)cccc4)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2nc3c([nH]2)cccc3)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C18H15N5O2/c24-16-8-12(17-20-14-5-1-2-6-15(14)21-17)13-9-19-23(18(13)22-16)10-11-4-3-7-25-11/h1-7,9,12H,8,10H2,(H,20,21)(H,22,24)
• InChIKey: FYGHMMMYAUUUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.622238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4785055
• LogD (pH = 7.4): 1.644492
• Log P: 1.6471486
• 摩尔折射率: 102.3515 cm^3
• 极化性: 35.256645 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.92
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3