ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 76696
• 分子式: C14H16N8O3
• 平均质量: 344.32864
• 单一同位素质量: 344.13453641
• SMILES: n1c(n2c(c(nn2)C(=O)OCC)CNCc2ccccn2)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CNCc1ccccn1)c1nonc1N
• InChI: InChI=1S/C14H16N8O3/c1-2-24-14(23)11-10(8-16-7-9-5-3-4-6-17-9)22(21-18-11)13-12(15)19-25-20-13/h3-6,16H,2,7-8H2,1H3,(H2,15,19)
• InChIKey: JZDBDPANUSISMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1,2,3-triazole-4-carboxylate
• 别名: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD01414653
• PubChem SID: 162041600
• PubChem CID: 695288

理论计算性质

• Acid pKa: 12.604472
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.3403213
• LogD (pH = 7.4): 0.22468077
• Log P: 0.23978065
• 摩尔折射率: 89.9356 cm^3
• 极化性: 32.45192 Å^3
• 极化表面积: 146.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant