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

• ChemBase编号: 609434
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1ccncc1
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-13-18-16(15-7-9-20-10-8-15)11-17(24)21-19(18)22-23(13)12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22,24)
• InChIKey: LNJRBWBIFKOBFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5530944
• LogD (pH = 7.4): 2.66441
• Log P: 2.6661215
• 摩尔折射率: 105.6518 cm^3
• 极化性: 34.936108 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: 1.69
• LOG S: -2.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3