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

• ChemBase编号: 829628
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(C(c3c4OC(Cc4ccc3)(C)C)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2cccc3c2OC(C3)(C)C)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-22(2)10-15-6-3-7-16(20(15)28-22)17-9-19(27)25-21-18(17)12-24-26(21)13-14-5-4-8-23-11-14/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,25,27)
• InChIKey: SJWMJKSBFIMWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-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: 13.227903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4013658
• LogD (pH = 7.4): 2.5386052
• Log P: 2.5407627
• 摩尔折射率: 118.2717 cm^3
• 极化性: 40.409756 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.74
• LOG S: -2.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3