4-(8-methoxy-2H-chromen-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 598519
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c12c(NC(=O)CC1C1=Cc3c(OC1)c(OC)ccc3)n[nH]c2
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H15N3O3/c1-21-13-4-2-3-9-5-10(8-22-15(9)13)11-6-14(20)18-16-12(11)7-17-19-16/h2-5,7,11H,6,8H2,1H3,(H2,17,18,19,20)
• InChIKey: VURNECBJHOUXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2H-chromen-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-methoxy-2H-chromen-3-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(8-methoxy-2H-chromen-3-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.510263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6118098
• LogD (pH = 7.4): 1.6117916
• Log P: 1.6118238
• 摩尔折射率: 83.8708 cm^3
• 极化性: 30.566399 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.85
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2