3-(2-methylpropyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 687497
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)NC(Cn2nccc2)c2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccccc1)Cn1cccn1)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)11-16-12-18(25-22-16)19(24)21-17(13-23-10-6-9-20-23)15-7-4-3-5-8-15/h3-10,12,14,17H,11,13H2,1-2H3,(H,21,24)
• InChIKey: BORBQHCDUXOGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9092915
• LogD (pH = 7.4): 2.9093955
• Log P: 2.9094236
• Molar Refractivity: 106.9958 cm^3
• Polarizability: 36.12153 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.08
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7