2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 386425
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C21H26N6O2/c28-21(22-8-10-27-9-4-7-23-27)19-17-29-20(24-19)16-26-13-11-25(12-14-26)15-18-5-2-1-3-6-18/h1-7,9,17H,8,10-16H2,(H,22,28)
• InChIKey: GFPFMJSHHPAJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.225323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93356746
• LogD (pH = 7.4): 0.7539816
• Log P: 1.1910408
• 摩尔折射率: 121.8953 cm^3
• 极化性: 42.20442 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.4
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8