4-[2-methoxy-5-(propan-2-yl)phenyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 344922
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(C(c3cc(ccc3OC)C(C)C)CC(=O)N2)cnn1CC(C)C
• Canonical SMILES: COc1ccc(cc1C1CC(=O)Nc2c1cnn2CC(C)C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)11-23-20-17(10-21-23)15(9-19(24)22-20)16-8-14(13(3)4)6-7-18(16)25-5/h6-8,10,12-13,15H,9,11H2,1-5H3,(H,22,24)
• InChIKey: PTXPHZLEVQUIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methoxy-5-(propan-2-yl)phenyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-isopropyl-2-methoxyphenyl)-1-(2-methylpropyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-isobutyl-4-(5-isopropyl-2-methoxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.260212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7861829
• LogD (pH = 7.4): 3.786233
• Log P: 3.7862341
• 摩尔折射率: 111.3844 cm^3
• 极化性: 37.96714 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5