4-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 593365
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(C(CC(=O)N2)c2ccc(N(C)C)cc2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)N(C)C)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C19H20N4O2/c1-22(2)14-7-5-13(6-8-14)16-10-18(24)21-19-17(16)11-20-23(19)12-15-4-3-9-25-15/h3-9,11,16H,10,12H2,1-2H3,(H,21,24)
• InChIKey: LKRFJONVMQSWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2529063
• LogD (pH = 7.4): 2.3460295
• Log P: 2.3473566
• 摩尔折射率: 108.4183 cm^3
• 极化性: 35.767727 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.77
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4