1-phenyl-3-(propan-2-yl)-4-[2-(propan-2-yl)-1,3-oxazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 397203
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1nc(oc1)C(C)C
• Canonical SMILES: O=C1CC(c2coc(n2)C(C)C)c2c(N1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-12(2)19-18-15(16-11-27-21(22-16)13(3)4)10-17(26)23-20(18)25(24-19)14-8-6-5-7-9-14/h5-9,11-13,15H,10H2,1-4H3,(H,23,26)
• InChIKey: MPRDCCJTYZGYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(propan-2-yl)-4-[2-(propan-2-yl)-1,3-oxazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-4-(2-isopropyl-1,3-oxazol-4-yl)-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-4-(2-isopropyl-1,3-oxazol-4-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.936079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9256845
• LogD (pH = 7.4): 3.9258025
• Log P: 3.925805
• 摩尔折射率: 104.191 cm^3
• 极化性: 39.85573 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.55
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4