5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazol-3-amine

• ChemBase编号: 120986
• 分子式: C9H13N5O
• 平均质量: 207.23242
• 单一同位素质量: 207.11201006
• SMILES: n1c(n[nH]c1CCc1c(onc1C)C)N
• Canonical SMILES: Nc1n[nH]c(n1)CCc1c(C)noc1C
• InChI: InChI=1S/C9H13N5O/c1-5-7(6(2)15-14-5)3-4-8-11-9(10)13-12-8/h3-4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: FVNDYJMLLPQRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazol-3-amine
• 别名: 5-(2-(3,5-dimethylisoxazol-4-yl)ethyl)-1H-1,2,4-triazol-3-amine

登记号

• PubChem SID: 162215339
• PubChem CID: 60180731

理论计算性质

• Acid pKa: 13.265362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.536897
• LogD (pH = 7.4): 0.53820306
• Log P: 0.53822035
• 摩尔折射率: 58.5127 cm^3
• 极化性: 20.092564 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true