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

• ChemBase编号: 577477
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1nc(oc1)C(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1coc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-10(2)18-19-13(9-24-18)12-8-14(23)20-17-15(12)16(21-22-17)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H2,20,21,22,23)
• InChIKey: SRUDKLLIUNNKRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.289786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8416529
• LogD (pH = 7.4): 2.8416173
• Log P: 2.8416712
• 摩尔折射率: 91.7977 cm^3
• 极化性: 35.083427 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.48
• LOG S: -3.66
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3