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

• ChemBase编号: 731887
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(ncnn1CC)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C14H20N6/c1-2-20-14(16-12-17-20)11-18-6-8-19(9-7-18)13-4-3-5-15-10-13/h3-5,10,12H,2,6-9,11H2,1H3
• InChIKey: DHMAJWNJYGVILC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.006671666
• LogD (pH = 7.4): 0.592365
• Log P: 0.60652477
• 摩尔折射率: 91.1455 cm^3
• 极化性: 29.69634 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4