N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 631452
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Cn1ncc2c1nccc2)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C17H15N7O/c1-12-9-15(24(22-12)14-6-2-3-7-18-14)21-16(25)11-23-17-13(10-20-23)5-4-8-19-17/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: YNINMLJJPTYLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.6282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1650958
• LogD (pH = 7.4): 1.165318
• Log P: 1.1653234
• 摩尔折射率: 103.8098 cm^3
• 极化性: 34.83735 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.8
• LOG S: -2.34
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4