4-(1H-pyrazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 391559
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H23N7O/c23-15(3-1-2-14-10-17-18-11-14)21-7-4-20(5-8-21)6-9-22-13-16-12-19-22/h10-13H,1-9H2,(H,17,18)
• InChIKey: BPZAPKLBRMTMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2404855
• LogD (pH = 7.4): -0.22107166
• Log P: -0.16509418
• 摩尔折射率: 100.0872 cm^3
• 极化性: 33.02837 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.46
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7