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

• ChemBase编号: 619587
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(c(nn1CCC)C)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2COCc1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-9-21-18-17(13(2)20-21)15(10-16(22)19-18)12-23-11-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,19,22)
• InChIKey: QBHAFABYSYYXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3398995
• LogD (pH = 7.4): 2.3403578
• Log P: 2.3403642
• 摩尔折射率: 101.9708 cm^3
• 极化性: 34.29866 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.13
• LOG S: -3.31
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6