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

• ChemBase编号: 424273
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c12c(NC(=O)CC2c2cc(C(=O)OC)c(cc2)O)[nH]nc1c1occc1
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c(n[nH]2)c1ccco1
• InChI: InChI=1S/C18H15N3O5/c1-25-18(24)11-7-9(4-5-12(11)22)10-8-14(23)19-17-15(10)16(20-21-17)13-3-2-6-26-13/h2-7,10,22H,8H2,1H3,(H2,19,20,21,23)
• InChIKey: NYUYHIBISXUVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(furan-2-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxybenzoate
• IUPAC传统名: methyl 5-[3-(furan-2-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxybenzoate
• 别名: methyl 5-[3-(2-furyl)-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: 9.276833
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7740746
• LogD (pH = 7.4): 2.7685072
• Log P: 2.7741508
• 摩尔折射率: 92.9315 cm^3
• 极化性: 35.61099 Å^3
• 极化表面积: 117.45 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: 3
• Log P: 3.41
• LOG S: -4.11
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 4