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

• ChemBase编号: 617620
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c12c(C(c3cc4c(c(c3)OC)OCO4)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H17N3O4/c1-25-16-7-12(8-17-19(16)27-11-26-17)14-9-18(24)22-20-15(14)10-21-23(20)13-5-3-2-4-6-13/h2-8,10,14H,9,11H2,1H3,(H,22,24)
• InChIKey: WAWKGAZCUNAHIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.958691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5780911
• LogD (pH = 7.4): 2.5781121
• Log P: 2.5781136
• 摩尔折射率: 98.6746 cm^3
• 极化性: 37.979183 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3