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

• ChemBase编号: 677451
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c12c(C(c3cc(no3)C(C)C)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)[nH]nc2C
• InChI: InChI=1S/C13H16N4O2/c1-6(2)9-5-10(19-17-9)8-4-11(18)14-13-12(8)7(3)15-16-13/h5-6,8H,4H2,1-3H3,(H2,14,15,16,18)
• InChIKey: ZXPHSZQRKBTPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.954008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0431225
• LogD (pH = 7.4): 1.0437522
• Log P: 1.0437722
• 摩尔折射率: 71.5511 cm^3
• 极化性: 25.965393 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.91
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2