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

• ChemBase编号: 550359
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c3c([nH]nc3)ncc2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C19H16N8O/c1-26-16-5-3-2-4-14(16)19(25-26)23-17(28)11-27-10-12(8-22-27)13-6-7-20-18-15(13)9-21-24-18/h2-10H,11H2,1H3,(H,20,21,24)(H,23,25,28)
• InChIKey: DMZOQFORPNOOQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.410576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4745917
• LogD (pH = 7.4): 1.474251
• Log P: 1.4746634
• 摩尔折射率: 127.8149 cm^3
• 极化性: 41.40371 Å^3
• 极化表面积: 106.31 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: 2
• Log P: 1.91
• LOG S: -4.66
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 4