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

• ChemBase编号: 470834
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(ncnn1CC)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C15H22N6/c1-2-21-15(17-13-18-21)12-20-9-7-19(8-10-20)11-14-5-3-4-6-16-14/h3-6,13H,2,7-12H2,1H3
• InChIKey: PCSYWTUVTFSDQX-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-2-ylmethyl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.546985
• LogD (pH = 7.4): 0.46641517
• Log P: 0.52134955
• 摩尔折射率: 94.7374 cm^3
• 极化性: 31.920439 Å^3
• 极化表面积: 50.08 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: -0.39
• LOG S: 0.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5