methyl 6-oxo-4-[2-(propan-2-yl)-1,3-oxazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 429580
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c12c(NC(=O)CC2c2nc(oc2)C(C)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1coc(n1)C(C)C
• InChI: InChI=1S/C14H16N4O4/c1-6(2)13-15-8(5-22-13)7-4-9(19)16-12-10(7)11(17-18-12)14(20)21-3/h5-7H,4H2,1-3H3,(H2,16,17,18,19)
• InChIKey: HUZQKMHSDRVQTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.97389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9571794
• LogD (pH = 7.4): 0.8587366
• Log P: 0.9586056
• 摩尔折射率: 77.3771 cm^3
• 极化性: 28.730715 Å^3
• 极化表面积: 110.11 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.96
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 4