1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 738823
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1noc(n1)C)n1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-3-13(21-6-4-5-16-21)15(22)20-9-7-19(8-10-20)11-14-17-12(2)23-18-14/h4-6,13H,3,7-11H2,1-2H3
• InChIKey: TXBFJFIGZWPMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5684332
• LogD (pH = 7.4): 0.5888111
• Log P: 0.5890771
• 摩尔折射率: 96.9097 cm^3
• 极化性: 32.24015 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.05
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5