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

• ChemBase编号: 490069
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(C(c3c(oc4c3cccc4)CC)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CCc1oc2c(c1C1CC(=O)Nc3c1cnn3C1CCN(CC1)C)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-3-18-21(15-6-4-5-7-19(15)28-18)16-12-20(27)24-22-17(16)13-23-26(22)14-8-10-25(2)11-9-14/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,24,27)
• InChIKey: HHXSRAIOEOHPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64885646
• LogD (pH = 7.4): 1.0622098
• Log P: 2.3626063
• 摩尔折射率: 120.9521 cm^3
• 极化性: 42.468624 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3