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

• ChemBase编号: 378998
• 分子式: C13H22N8
• 平均质量: 290.36738
• 单一同位素质量: 290.19674274
• SMILES: c1(ncnn1CC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H22N8/c1-2-21-13(15-11-17-21)9-19-5-3-18(4-6-19)7-8-20-12-14-10-16-20/h10-12H,2-9H2,1H3
• InChIKey: AENNFLFGIVHUOD-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-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.363987
• LogD (pH = 7.4): -0.79732877
• Log P: -0.5238617
• 摩尔折射率: 104.9704 cm^3
• 极化性: 30.532276 Å^3
• 极化表面积: 67.9 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: 6
• 质子供体: 0
• Log P: -1.19
• LOG S: -0.6
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6