N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 518839
• Molecular Formular: C16H13F3N4O3
• Molecular Mass: 366.2946296
• Monoisotopic Mass: 366.09397496
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NCc1nocc1
• InChI: InChI=1S/C16H13F3N4O3/c17-16(18,19)10-2-1-3-13(6-10)25-9-12-7-14(22-21-12)15(24)20-8-11-4-5-26-23-11/h1-7H,8-9H2,(H,20,24)(H,21,22)
• InChIKey: HRAWLKXDJCOJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2726321
• LogD (pH = 7.4): 2.2645016
• Log P: 2.2727385
• Molar Refractivity: 85.8079 cm^3
• Polarizability: 30.844242 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -5.64
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6