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

• ChemBase编号: 723896
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-2-12(20-7-4-6-17-20)15(21)16-10-13-18-14(22-19-13)9-11-5-3-8-23-11/h3-8,12H,2,9-10H2,1H3,(H,16,21)
• InChIKey: GVVXNZDEDKMHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.01626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2432587
• LogD (pH = 7.4): 2.2433524
• Log P: 2.2433631
• 摩尔折射率: 97.5747 cm^3
• 极化性: 32.351093 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7