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

• ChemBase编号: 621334
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1c2OC(Cc2ccc1)(C)C
• Canonical SMILES: O=C1CC(c2cccc3c2OC(C3)(C)C)c2c(N1)n(C)nc2C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-11(2)17-16-14(9-15(24)21-19(16)23(5)22-17)13-8-6-7-12-10-20(3,4)25-18(12)13/h6-8,11,14H,9-10H2,1-5H3,(H,21,24)
• InChIKey: IZKAVCZEIUCGIM-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-methyl-3-(propan-2-yl)-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)-3-isopropyl-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-3-isopropyl-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.2658415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4085574
• LogD (pH = 7.4): 3.40885
• Log P: 3.4088542
• 摩尔折射率: 109.6089 cm^3
• 极化性: 37.158867 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.68
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2