4-benzyl-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 674110
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(c(nn1C)c1ncccc1)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H18N4O/c1-23-19-17(18(22-23)15-9-5-6-10-20-15)14(12-16(24)21-19)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,24)
• InChIKey: UNVPNNDCUSWGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-benzyl-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-benzyl-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.205326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1003997
• LogD (pH = 7.4): 3.1004145
• Log P: 3.1004152
• 摩尔折射率: 103.8225 cm^3
• 极化性: 36.4033 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3