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

• ChemBase编号: 569630
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(NC(=O)CC2c2c(Cn3nccc3)cccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H18N6O2/c1-19-18(26)16-15-13(9-14(25)21-17(15)23-22-16)12-6-3-2-5-11(12)10-24-8-4-7-20-24/h2-8,13H,9-10H2,1H3,(H,19,26)(H2,21,22,23,25)
• InChIKey: RTZQQZDFBMTSDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.750926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9409227
• LogD (pH = 7.4): 0.7880349
• Log P: 0.9434168
• 摩尔折射率: 108.8893 cm^3
• 极化性: 35.604294 Å^3
• 极化表面积: 104.7 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: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.96
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4