2,4-dibenzyl-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 361152
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)nn(c2C)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-15-20-18(12-16-8-4-2-5-9-16)13-19(25)22-21(20)23-24(15)14-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3,(H,22,23,25)
• InChIKey: WKRJSCGIIQOUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.521797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.328336
• LogD (pH = 7.4): 4.328331
• Log P: 4.3283625
• 摩尔折射率: 112.4097 cm^3
• 极化性: 37.690575 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.66
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4