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

• ChemBase编号: 317250
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(cnn1C1CCN(CC1)C)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2COCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-9-7-17(8-10-23)24-20-18(12-21-24)16(11-19(25)22-20)14-26-13-15-5-3-2-4-6-15/h2-6,12,16-17H,7-11,13-14H2,1H3,(H,22,25)
• InChIKey: QYZSZQIEOHBMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.656699
• LogD (pH = 7.4): 0.05368882
• Log P: 1.3564699
• 摩尔折射率: 113.5578 cm^3
• 极化性: 38.860363 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.86
• LOG S: -2.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5