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

• ChemBase编号: 518982
• 分子式: C21H18N8O
• 平均质量: 398.42062
• 单一同位素质量: 398.16035724
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1ncc(c2c3c([nH]nc3)ncc2)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)Cn1ncc(c1)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C21H18N8O/c1-14-9-19(29(27-14)16-5-3-2-4-6-16)25-20(30)13-28-12-15(10-24-28)17-7-8-22-21-18(17)11-23-26-21/h2-12H,13H2,1H3,(H,25,30)(H,22,23,26)
• InChIKey: GDEYZHGNZJIYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(5-methyl-2-phenylpyrazol-3-yl)-2-(4-{1H-pyrazolo[3,4-b]pyridin-4-yl}pyrazol-1-yl)acetamide
• 别名: N-(3-methyl-1-phenyl-1H-pyrazol-5-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: 10.500337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7396125
• LogD (pH = 7.4): 1.7396064
• Log P: 1.7399477
• 摩尔折射率: 124.4768 cm^3
• 极化性: 44.16491 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.44
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5