3-tert-butyl-1-methyl-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: 667595
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1nc(oc1)C(C)C
• Canonical SMILES: O=C1CC(c2coc(n2)C(C)C)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-9(2)16-18-11(8-23-16)10-7-12(22)19-15-13(10)14(17(3,4)5)20-21(15)6/h8-10H,7H2,1-6H3,(H,19,22)
• InChIKey: CNZWVSLVCYEBNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8236265
• LogD (pH = 7.4): 2.8238575
• Log P: 2.823861
• 摩尔折射率: 99.2337 cm^3
• 极化性: 33.21632 Å^3
• 极化表面积: 72.95 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: 1.62
• LOG S: -2.89
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3