N-methyl-5-{[2-(1H-pyrazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 592292
• 分子式: C12H16N6O3
• 平均质量: 292.29384
• 单一同位素质量: 292.1283884
• SMILES: c1(nc(on1)CNC(=O)C(n1nccc1)CC)C(=O)NC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(n1)C(=O)NC
• InChI: InChI=1S/C12H16N6O3/c1-3-8(18-6-4-5-15-18)11(19)14-7-9-16-10(17-21-9)12(20)13-2/h4-6,8H,3,7H2,1-2H3,(H,13,20)(H,14,19)
• InChIKey: PWTAGACKDHWYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(1H-pyrazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(pyrazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[2-(1H-pyrazol-1-yl)butanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27431148
• LogD (pH = 7.4): -0.27422827
• Log P: -0.2742068
• 摩尔折射率: 84.9745 cm^3
• 极化性: 27.126707 Å^3
• 极化表面积: 114.94 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: 2
• Log P: -0.65
• LOG S: -2.09
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 6