2,5-dimethyl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrazine

• ChemBase编号: 465387
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(N2CCN(CCn3ncnc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C14H21N7/c1-12-9-16-13(2)14(18-12)20-6-3-19(4-7-20)5-8-21-11-15-10-17-21/h9-11H,3-8H2,1-2H3
• InChIKey: ROXDDROUYSFISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6839386
• LogD (pH = 7.4): -0.2734702
• Log P: -0.106676444
• 摩尔折射率: 93.8859 cm^3
• 极化性: 30.505245 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4