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

• ChemBase编号: 405407
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6O2S/c24-17(14-11-23(22-20-14)12-5-2-1-3-6-12)18-10-15-19-16(25-21-15)9-13-7-4-8-26-13/h1-8,11H,9-10H2,(H,18,24)
• InChIKey: QHGXAVKPKFNPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.249814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8063936
• LogD (pH = 7.4): 2.8063383
• Log P: 2.8063943
• 摩尔折射率: 97.1717 cm^3
• 极化性: 35.98665 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6