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

• ChemBase编号: 845132
• 分子式: C10H8N6O3
• 平均质量: 260.20892
• 单一同位素质量: 260.06578815
• SMILES: n1c(onc1CNC(=O)c1[nH]nnc1)c1occc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C10H8N6O3/c17-9(6-4-12-16-14-6)11-5-8-13-10(19-15-8)7-2-1-3-18-7/h1-4H,5H2,(H,11,17)(H,12,14,16)
• InChIKey: RMDOCEHHFQMIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.1542106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29480335
• LogD (pH = 7.4): -1.3056109
• Log P: -0.21053311
• 摩尔折射率: 74.1869 cm^3
• 极化性: 23.021912 Å^3
• 极化表面积: 122.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.02
• 极化表面积: 122.73 Å^2