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

• ChemBase编号: 792501
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(N2CCN(CCn3ncnc3)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H19N7O/c1-21-13-12(15-2-3-16-13)19-7-4-18(5-8-19)6-9-20-11-14-10-17-20/h2-3,10-11H,4-9H2,1H3
• InChIKey: UBBDOWHKTPIOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrazine
• 别名: 2-methoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2802773
• LogD (pH = 7.4): -0.036248583
• Log P: 0.06736948
• 摩尔折射率: 91.4796 cm^3
• 极化性: 29.52875 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.88
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5