2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 338409
• 分子式: C13H19N7
• 平均质量: 273.33686
• 单一同位素质量: 273.17019364
• SMILES: c1(ncnn1CC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C13H19N7/c1-2-20-13(16-11-17-20)10-18-5-7-19(8-6-18)12-9-14-3-4-15-12/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: FSESJBVFQQROTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27505296
• LogD (pH = 7.4): -0.021112766
• Log P: -0.01669013
• 摩尔折射率: 89.3021 cm^3
• 极化性: 28.815855 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.5
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4