2-ethynyl-3-methoxypyrazine

• ChemBase编号: 89719
• 分子式: C7H6N2O
• 平均质量: 134.13534
• 单一同位素质量: 134.04801282
• SMILES: n1c(c(ncc1)C#C)OC
• Canonical SMILES: C#Cc1nccnc1OC
• InChI: InChI=1S/C7H6N2O/c1-3-6-7(10-2)9-5-4-8-6/h1,4-5H,2H3
• InChIKey: NJGQRPOFUHPQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethynyl-3-methoxypyrazine
• IUPAC传统名: 2-ethynyl-3-methoxypyrazine
• 别名: 2-Ethynyl-3-methoxy-1,4-diazine; (3-Methoxypyrazin-2-yl)acetylene; 3-Ethynylpyrazin-2-yl methyl ether; 2-Ethynyl-3-methoxypyrazine

登记号

• PubChem SID: 162104708
• PubChem CID: 71300063

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51137257
• LogD (pH = 7.4): 0.51137286
• Log P: 0.51137286
• 摩尔折射率: 33.3212 cm^3
• 极化性: 13.650434 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold