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

• ChemBase编号: 373090
• 分子式: C14H12N6O2S
• 平均质量: 328.34908
• 单一同位素质量: 328.07424465
• SMILES: c12c(NC(=O)CC2c2c3nsnc3ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc2c1nsn2
• InChI: InChI=1S/C14H12N6O2S/c1-15-14(22)12-10-7(5-9(21)16-13(10)18-17-12)6-3-2-4-8-11(6)20-23-19-8/h2-4,7H,5H2,1H3,(H,15,22)(H2,16,17,18,21)
• InChIKey: PGXLZJPZPKFDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(2,1,3-benzothiadiazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(2,1,3-benzothiadiazol-4-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: 7.750327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.93233776
• LogD (pH = 7.4): 0.77915365
• Log P: 0.93471265
• 摩尔折射率: 85.8557 cm^3
• 极化性: 31.942352 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 2