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

• ChemBase编号: 379907
• 分子式: C17H13N5O2S
• 平均质量: 351.38242
• 单一同位素质量: 351.07899568
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H13N5O2S/c23-16(12-9-19-21-15(12)11-5-2-1-3-6-11)18-10-14-20-17(24-22-14)13-7-4-8-25-13/h1-9H,10H2,(H,18,23)(H,19,21)
• InChIKey: CAIWGJAOVXONHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9067135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0452566
• LogD (pH = 7.4): 3.0439613
• Log P: 3.0453005
• 摩尔折射率: 105.2156 cm^3
• 极化性: 36.43238 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.87
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5