{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine

• ChemBase编号: 307495
• 分子式: C7H14N4O
• 平均质量: 170.21226
• 单一同位素质量: 170.11676109
• SMILES: n1(c(nnc1)CNC)CCOC
• Canonical SMILES: CNCc1nncn1CCOC
• InChI: InChI=1S/C7H14N4O/c1-8-5-7-10-9-6-11(7)3-4-12-2/h6,8H,3-5H2,1-2H3
• InChIKey: PKZKBHCOSKYRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methylmethanamine

登记号

• MDL号: MFCD09055347

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4080372
• LogD (pH = 7.4): -1.7347485
• Log P: -1.2974601
• 摩尔折射率: 47.7442 cm^3
• 极化性: 17.630207 Å^3
• 极化表面积: 51.97 Å^2