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

• ChemBase编号: 438274
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(NC(=O)CC2c2c3OC(Cc3ccc2)(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C18H20N4O3/c1-18(2)8-9-5-4-6-10(15(9)25-18)11-7-12(23)20-16-13(11)14(21-22-16)17(24)19-3/h4-6,11H,7-8H2,1-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: BOYAIXNRVYULQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-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: 7.750188
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.368077
• LogD (pH = 7.4): 1.2148521
• Log P: 1.3704525
• 摩尔折射率: 94.2031 cm^3
• 极化性: 34.681225 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.8
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2