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

• ChemBase编号: 461735
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(onc1CNC(=O)C(n1nccc1)CC)c1sccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5O2S/c1-2-10(19-7-4-6-16-19)13(20)15-9-12-17-14(21-18-12)11-5-3-8-22-11/h3-8,10H,2,9H2,1H3,(H,15,20)
• InChIKey: KVNUOPYIQQOVGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.154421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0090144
• LogD (pH = 7.4): 2.0091105
• Log P: 2.0091188
• 摩尔折射率: 103.5137 cm^3
• 极化性: 31.279646 Å^3
• 极化表面积: 85.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 85.84 Å^2