4-(2-ethyl-1-benzofuran-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 700233
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(NC(=O)CC2c2c(oc3c2cccc3)CC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c(CC)oc2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c1-3-11-14(9-6-4-5-7-12(9)25-11)10-8-13(23)20-17-15(10)16(21-22-17)18(24)19-2/h4-7,10H,3,8H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: XXTORELZFOXJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-1-benzofuran-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(2-ethyl-1-benzofuran-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(2-ethyl-1-benzofuran-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7500896
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6699146
• LogD (pH = 7.4): 1.516661
• Log P: 1.6722907
• 摩尔折射率: 93.8881 cm^3
• 极化性: 35.396057 Å^3
• 极化表面积: 100.02 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: 4
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.68
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 3