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

• ChemBase编号: 414401
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(c(n[nH]2)c2ncccc2)C(CC(=O)N1)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)[nH]nc2c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-16-10-14(12-25-11-13-6-2-1-3-7-13)17-18(22-23-19(17)21-16)15-8-4-5-9-20-15/h1-9,14H,10-12H2,(H2,21,22,23,24)
• InChIKey: HCUCOHJTYUFQOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.632984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4069111
• LogD (pH = 7.4): 2.3831785
• Log P: 2.4072413
• 摩尔折射率: 95.126 cm^3
• 极化性: 37.156612 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5