N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 825394
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C#CC
• InChI: InChI=1S/C21H24N4O3/c1-3-7-19(26)24-14-11-17(12-15-24)25-18(10-13-22-25)23-21(27)20(28-2)16-8-5-4-6-9-16/h4-6,8-10,13,17,20H,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: LQVRDUSPTQEWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(but-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(2-butynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9857913
• LogD (pH = 7.4): 1.9858582
• Log P: 1.9858611
• 摩尔折射率: 118.2524 cm^3
• 极化性: 40.1117 Å^3
• 极化表面积: 76.46 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: 0.84
• LOG S: -5.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5