methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate

• ChemBase编号: 600489
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(C(c3cc(C(=O)OC)c(cc3)O)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1ccc(c(c1)C(=O)OC)O)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-12(5-2)22-18-15(10-20-22)13(9-17(24)21-18)11-6-7-16(23)14(8-11)19(25)26-3/h6-8,10,12-13,23H,4-5,9H2,1-3H3,(H,21,24)
• InChIKey: JQBUGYQHMIXXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate
• IUPAC传统名: methyl 2-hydroxy-5-[6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate
• 别名: methyl 5-[1-(1-ethylpropyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.684412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6228561
• LogD (pH = 7.4): 3.620699
• Log P: 3.6229324
• 摩尔折射率: 109.2078 cm^3
• 极化性: 36.90671 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.99
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6