methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 83385
• 分子式: C11H10N6O2
• 平均质量: 258.2361
• 单一同位素质量: 258.08652359
• SMILES: n1nc(c(n1c1ccccc1)CN=[N+]=[N-])C(=O)OC
• Canonical SMILES: [N-]=[N+]=NCc1c(nnn1c1ccccc1)C(=O)OC
• InChI: InChI=1S/C11H10N6O2/c1-19-11(18)10-9(7-13-15-12)17(16-14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: UYBNVLYTFOOEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 5-(azidomethyl)-1-phenyl-1,2,3-triazole-4-carboxylate
• 别名: methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD00100296
• PubChem SID: 162070503
• PubChem CID: 555218

理论计算性质

• Acid pKa: 4.665394
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.742805
• LogD (pH = 7.4): 1.7267057
• Log P: 1.8405116
• 摩尔折射率: 67.4159 cm^3
• 极化性: 25.114954 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true