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

• ChemBase ID: 592292
• Molecular Formular: C12H16N6O3
• Molecular Mass: 292.29384
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[2-(1H-pyrazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-{[2-(pyrazol-1-yl)butanamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: N-methyl-5-({[2-(1H-pyrazol-1-yl)butanoyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27431148
• LogD (pH = 7.4): -0.27422827
• Log P: -0.2742068
• Molar Refractivity: 84.9745 cm^3
• Polarizability: 27.126707 Å^3
• Polar Surface Area: 114.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.65
• LOG S: -2.09
• Polar Surface Area: 114.94 Å^2
• Rotatable Bonds: 6