1-benzyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 833968
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cn(nc1)Cc1ccccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnn(c1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-17-22-19(26-23-17)14(3)21-18(25)16-10-20-24(12-16)11-15-7-5-4-6-8-15/h4-8,10,12-14H,9,11H2,1-3H3,(H,21,25)
• InChIKey: FHKITVJVBVBJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.063807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1813145
• LogD (pH = 7.4): 3.1813252
• Log P: 3.1813262
• Molar Refractivity: 110.9996 cm^3
• Polarizability: 37.019543 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.73
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7