4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine

• ChemBase编号: 76629
• 分子式: C10H13N7O2
• 平均质量: 263.25592
• 单一同位素质量: 263.11307269
• SMILES: n1nc(c(n1c1nonc1N)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1C)c1nonc1N)N1CCCC1
• InChI: InChI=1S/C10H13N7O2/c1-6-7(10(18)16-4-2-3-5-16)12-15-17(6)9-8(11)13-19-14-9/h2-5H2,1H3,(H2,11,13)
• InChIKey: QRCXOPVLTRKBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• IUPAC传统名: 4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• 别名: 4-[5-Methyl-4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine; 3-Amino-4-[5-methyl-4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazole

登记号

• MDL号: MFCD01461787
• PubChem SID: 162041533
• PubChem CID: 551154

理论计算性质

• Acid pKa: 12.606406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08377579
• LogD (pH = 7.4): -0.083778135
• Log P: -0.083775595
• 摩尔折射率: 69.6652 cm^3
• 极化性: 23.590427 Å^3
• 极化表面积: 115.96 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