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

• ChemBase编号: 604494
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(C(CC(=O)N1)COCc1ccccc1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(COCc1ccccc1)CC(=O)N2
• InChI: InChI=1S/C17H21N3O2/c1-2-6-14-16-13(9-15(21)18-17(16)20-19-14)11-22-10-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H2,18,19,20,21)
• InChIKey: RGEYWELBIOEDRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.524139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8777704
• LogD (pH = 7.4): 2.8777752
• Log P: 2.8778067
• 摩尔折射率: 88.2256 cm^3
• 极化性: 32.53933 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.87
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6