N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 482844
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: n1c(onc1CCNC(=O)c1[nH]nnc1)C1OCCC1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C11H14N6O3/c18-10(7-6-13-17-15-7)12-4-3-9-14-11(20-16-9)8-2-1-5-19-8/h6,8H,1-5H2,(H,12,18)(H,13,15,17)
• InChIKey: VOJHJXOILSXYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.161976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.681392
• LogD (pH = 7.4): -1.6887566
• Log P: -0.598473
• 摩尔折射率: 69.5742 cm^3
• 极化性: 25.048985 Å^3
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.18
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 5