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

• ChemBase编号: 419322
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12c(NC(=O)CC2c2nc(cs2)c2ccccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O2S/c1-18-16(24)14-13-10(7-12(23)20-15(13)22-21-14)17-19-11(8-25-17)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,18,24)(H2,20,21,22,23)
• InChIKey: ADEPUGHCKGADGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7296786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6020144
• LogD (pH = 7.4): 1.4427214
• Log P: 1.6045297
• 摩尔折射率: 94.7972 cm^3
• 极化性: 36.14881 Å^3
• 极化表面积: 99.77 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: 1.26
• LOG S: -2.85
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3