4-(2,5-dimethylphenyl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 682704
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c(C(c3c(ccc(c3)C)C)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1cc(C)ccc1C
• InChI: InChI=1S/C17H21N3O/c1-4-5-14-16-13(9-15(21)18-17(16)20-19-14)12-8-10(2)6-7-11(12)3/h6-8,13H,4-5,9H2,1-3H3,(H2,18,19,20,21)
• InChIKey: RIRHCEUUKNCETC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.512213
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0295434
• LogD (pH = 7.4): 4.0295463
• Log P: 4.0295787
• 摩尔折射率: 87.1875 cm^3
• 极化性: 31.692865 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 4.01
• LOG S: -4.69
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3