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

• ChemBase编号: 695185
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(n1nccc1)CC)CC
• Canonical SMILES: CCC(C(=O)N(Cc1noc(n1)CC(C)C)CC)n1cccn1
• InChI: InChI=1S/C16H25N5O2/c1-5-13(21-9-7-8-17-21)16(22)20(6-2)11-14-18-15(23-19-14)10-12(3)4/h7-9,12-13H,5-6,10-11H2,1-4H3
• InChIKey: JWIIXWJGRPRAET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.488555
• LogD (pH = 7.4): 2.488658
• Log P: 2.4886594
• 摩尔折射率: 99.3847 cm^3
• 极化性: 33.2589 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8