2-{2-oxo-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 396327
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H18N6O2/c18-10-14-4-1-2-5-15(14)23-9-8-21(11-17(23)25)16(24)6-3-7-22-13-19-12-20-22/h1-2,4-5,12-13H,3,6-9,11H2
• InChIKey: DQOBZNVONUIWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{2-oxo-4-[4-(1,2,4-triazol-1-yl)butanoyl]piperazin-1-yl}benzonitrile
• 别名: 2-{2-oxo-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.270763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18066964
• LogD (pH = 7.4): -0.18042758
• Log P: -0.18042448
• 摩尔折射率: 102.5205 cm^3
• 极化性: 34.13646 Å^3
• 极化表面积: 95.12 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: 0
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 5