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

• ChemBase编号: 76631
• 分子式: C10H13N7O3
• 平均质量: 279.25532
• 单一同位素质量: 279.10798731
• SMILES: n1nc(c(n1c1nonc1N)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1C)c1nonc1N)N1CCOCC1
• InChI: InChI=1S/C10H13N7O3/c1-6-7(10(18)16-2-4-19-5-3-16)12-15-17(6)9-8(11)13-20-14-9/h2-5H2,1H3,(H2,11,13)
• InChIKey: UDRPNNCRWYTGQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01305412
• PubChem SID: 162041535
• PubChem CID: 685099

理论计算性质

• Acid pKa: 12.606405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.70807374
• LogD (pH = 7.4): -0.70807606
• Log P: -0.7080735
• 摩尔折射率: 71.1987 cm^3
• 极化性: 24.359903 Å^3
• 极化表面积: 125.19 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