1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 76598
• 分子式: C6H7N7O2
• 平均质量: 209.16548
• 单一同位素质量: 209.0661225
• SMILES: n1c(n2c(c(nn2)C(=O)N)C)c(no1)N
• Canonical SMILES: NC(=O)c1nnn(c1C)c1nonc1N
• InChI: InChI=1S/C6H7N7O2/c1-2-3(5(8)14)9-12-13(2)6-4(7)10-15-11-6/h1H3,(H2,7,10)(H2,8,14)
• InChIKey: ACBYLGODCAHMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-4-carbamoyl-5-methyl-1H-1,2,3-triazole; 4-Amino-3-(4-carbamoyl-5-methyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazole; 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

登记号

• MDL号: MFCD01240850
• PubChem SID: 162041502
• PubChem CID: 1201477

理论计算性质

• Acid pKa: 12.443157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.93692535
• LogD (pH = 7.4): -0.9369266
• Log P: -0.9369252
• 摩尔折射率: 52.3308 cm^3
• 极化性: 17.070288 Å^3
• 极化表面积: 138.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant