[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase编号: 307325
• 分子式: C7H14N4O
• 平均质量: 170.21226
• 单一同位素质量: 170.11676109
• SMILES: n1(c(nnc1)CN)CCCOC
• Canonical SMILES: COCCCn1cnnc1CN
• InChI: InChI=1S/C7H14N4O/c1-12-4-2-3-11-6-9-10-7(11)5-8/h6H,2-5,8H2,1H3
• InChIKey: OGBFCBXQAIYCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC传统名: [4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methanamine
• 别名: 1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine

登记号

• MDL号: MFCD09055324

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9912112
• LogD (pH = 7.4): -2.2977922
• Log P: -1.6700807
• 摩尔折射率: 47.835 cm^3
• 极化性: 17.630354 Å^3
• 极化表面积: 65.96 Å^2