2-[5-(morpholin-4-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]acetonitrile hydrobromide

• ChemBase编号: 258839
• 分子式: C11H16BrN5O
• 平均质量: 314.18164
• 单一同位素质量: 313.05382216
• SMILES: c1(n(c(nn1)CC#N)CC=C)N1CCOCC1.Br
• Canonical SMILES: C=CCn1c(nnc1CC#N)N1CCOCC1.Br
• InChI: InChI=1S/C11H15N5O.BrH/c1-2-5-16-10(3-4-12)13-14-11(16)15-6-8-17-9-7-15;/h2H,1,3,5-9H2;1H
• InChIKey: WKHGAVBISJFCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]acetonitrile hydrobromide
• IUPAC传统名: 2-[5-(morpholin-4-yl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]acetonitrile hydrobromide
• 别名: 2-[5-(morpholin-4-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]acetonitrile hydrobromide

登记号

• MDL号: MFCD11857872
• PubChem SID: 164314749
• PubChem CID: 43810807

理论计算性质

• Acid pKa: 12.348953
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49567452
• LogD (pH = 7.4): 0.4962729
• Log P: 0.49628547
• 摩尔折射率: 66.0289 cm^3
• 极化性: 23.576628 Å^3
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): -0.48

产品相关信息

• 纯度: 95%