2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 662075
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1cc(cnc1)OC
• Canonical SMILES: COc1cncc(c1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H18N6O2/c1-28-18-9-15(10-21-12-18)16-11-23-25(13-16)14-20(27)24-19-7-8-22-26(19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,27)
• InChIKey: WBWQZYXDLGQLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(5-methoxypyridin-3-yl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.759712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7405999
• LogD (pH = 7.4): 1.7601244
• Log P: 1.7603823
• 摩尔折射率: 116.3808 cm^3
• 极化性: 41.262657 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6