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

• ChemBase编号: 405273
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(c(nn1C)c1cnccc1)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H18N4O/c1-23-19-17(18(22-23)14-8-5-9-20-12-14)15(11-16(24)21-19)10-13-6-3-2-4-7-13/h2-9,12,15H,10-11H2,1H3,(H,21,24)
• InChIKey: QQFQGFZTSKCBFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.396973 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
• Acid pKa: 13.237546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6971223
• LogD (pH = 7.4): 2.7143393
• Log P: 2.7145648
• 摩尔折射率: 104.1945 cm^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5