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

• ChemBase编号: 773861
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12c(NC(=O)CC2c2ccc(N(C)C)cc2)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)N(C)C)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-22(2)12-7-5-11(6-8-12)13-10-15(23)19-18-16(13)17(20-21-18)14-4-3-9-24-14/h3-9,13H,10H2,1-2H3,(H2,19,20,21,23)
• InChIKey: BJNZVAPEGUHKFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.845367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1545904
• LogD (pH = 7.4): 3.232937
• Log P: 3.2491846
• 摩尔折射率: 97.8529 cm^3
• 极化性: 37.15884 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3