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

• ChemBase编号: 749818
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c(c(n(n1)CCC)C)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-3-9-20-12(2)16-14(10-13-7-5-4-6-8-13)11-15(21)18-17(16)19-20/h4-8,14H,3,9-11H2,1-2H3,(H,18,19,21)
• InChIKey: LELNHKLKFRCHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.523328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4831905
• LogD (pH = 7.4): 3.4831884
• Log P: 3.4832199
• 摩尔折射率: 97.0697 cm^3
• 极化性: 31.769505 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: 2.85
• LOG S: -3.7
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4