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

• ChemBase编号: 853516
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(NC(=O)CC1c1cc3c(cc1OC)CCC3)n[nH]c2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H17N3O2/c1-21-14-6-10-4-2-3-9(10)5-12(14)11-7-15(20)18-16-13(11)8-17-19-16/h5-6,8,11H,2-4,7H2,1H3,(H2,17,18,19,20)
• InChIKey: GEYGPBGPPAUWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6860838
• LogD (pH = 7.4): 2.6860654
• Log P: 2.6860976
• 摩尔折射率: 82.1748 cm^3
• 极化性: 29.88506 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2