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

• ChemBase编号: 391580
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(NC(=O)CC1c1c3OC(Cc3ccc1)(C)C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C16H17N3O2/c1-16(2)7-9-4-3-5-10(14(9)21-16)11-6-13(20)18-15-12(11)8-17-19-15/h3-5,8,11H,6-7H2,1-2H3,(H2,17,18,19,20)
• InChIKey: NNQMBYNTXKMXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-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): 2.4154387
• LogD (pH = 7.4): 2.41542
• Log P: 2.4154525
• 摩尔折射率: 81.6602 cm^3
• 极化性: 29.961115 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.68
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1