1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 773361
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: c1([nH]nc(c1)CN1CCN(CCn2ncnc2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)CCn1ncnc1)(C)C
• InChI: InChI=1S/C16H27N7/c1-16(2,3)15-10-14(19-20-15)11-22-6-4-21(5-7-22)8-9-23-13-17-12-18-23/h10,12-13H,4-9,11H2,1-3H3,(H,19,20)
• InChIKey: UGXAMAXFYJNWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7280776
• LogD (pH = 7.4): 0.8604403
• Log P: 1.1555368
• 摩尔折射率: 104.5259 cm^3
• 极化性: 35.0756 Å^3
• 极化表面积: 65.87 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: -0.06
• LOG S: -1.77
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6