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

• ChemBase ID: 461735
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.154421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0090144
• LogD (pH = 7.4): 2.0091105
• Log P: 2.0091188
• Molar Refractivity: 103.5137 cm^3
• Polarizability: 31.279646 Å^3
• Polar Surface Area: 85.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.98
• Polar Surface Area: 85.84 Å^2