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

• ChemBase编号: 403727
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12c(NC(=O)CC2c2c(nc([nH]2)CC)C)[nH]nc1c1sccc1
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c(n[nH]2)c1cccs1)C
• InChI: InChI=1S/C16H17N5OS/c1-3-11-17-8(2)14(18-11)9-7-12(22)19-16-13(9)15(20-21-16)10-5-4-6-23-10/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21,22)
• InChIKey: LJKIVJOTNRZXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-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: 8.838858
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.60343385
• LogD (pH = 7.4): 1.6722764
• Log P: 1.7242996
• 摩尔折射率: 89.9927 cm^3
• 极化性: 34.527878 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3