ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 76707
• 分子式: C12H17N7O4
• 平均质量: 323.30788
• 单一同位素质量: 323.13420206
• SMILES: n1c(n2c(c(C(=O)OCC)nn2)CN2CCOCC2)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
• InChI: InChI=1S/C12H17N7O4/c1-2-22-12(20)9-8(7-18-3-5-21-6-4-18)19(17-14-9)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)
• InChIKey: QHOOITRGBVBIBX-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-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1,2,3-triazole-4-carboxylate
• 别名: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD00825442
• PubChem SID: 162041611
• PubChem CID: 683087

理论计算性质

• Acid pKa: 12.604467
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.19747524
• LogD (pH = 7.4): -0.18411998
• Log P: -0.18394445
• 摩尔折射率: 82.3713 cm^3
• 极化性: 29.345055 Å^3
• 极化表面积: 134.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant