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

• ChemBase编号: 643087
• 分子式: C10H8N6O2S
• 平均质量: 276.27452
• 单一同位素质量: 276.04294453
• SMILES: n1c(onc1CNC(=O)c1[nH]nnc1)c1sccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C10H8N6O2S/c17-9(6-4-12-16-14-6)11-5-8-13-10(18-15-8)7-2-1-3-19-7/h1-4H,5H2,(H,11,17)(H,12,14,16)
• InChIKey: KFIGGDKSIQAMSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1542106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28923136
• LogD (pH = 7.4): -0.72157604
• Log P: 0.3735016
• 摩尔折射率: 78.6859 cm^3
• 极化性: 24.792429 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.52
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4