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

• ChemBase编号: 363156
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(NC(=O)CC2c2c(n3nccc3)ccc(c2)OC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C18H18N6O3/c1-19-18(26)16-15-12(9-14(25)21-17(15)23-22-16)11-8-10(27-2)4-5-13(11)24-7-3-6-20-24/h3-8,12H,9H2,1-2H3,(H,19,26)(H2,21,22,23,25)
• InChIKey: QNNJANKSNFXADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-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: 7.750396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7167999
• LogD (pH = 7.4): 0.5636919
• Log P: 0.71923083
• 摩尔折射率: 100.1982 cm^3
• 极化性: 37.0402 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.72
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4