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

• ChemBase编号: 442954
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)nn(c2C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-21-19(15-27-14-18-10-6-3-7-11-18)12-20(26)23-22(21)24-25(16)13-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,24,26)
• InChIKey: RIDPNXMUFZJWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.515219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7588387
• LogD (pH = 7.4): 3.7588327
• Log P: 3.7588646
• 摩尔折射率: 118.9292 cm^3
• 极化性: 40.21064 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: 2.84
• LOG S: -5.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6