4-benzyl-1-methyl-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 390102
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: c12c(c(nn1C)c1ccccc1)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C20H19N3O/c1-23-20-18(19(22-23)15-10-6-3-7-11-15)16(13-17(24)21-20)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,21,24)
• InChIKey: MMCLAPRCNSDBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.242483
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9321756
• LogD (pH = 7.4): 3.932236
• Log P: 3.9322374
• 摩尔折射率: 106.3514 cm^3
• 极化性: 37.316814 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3