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

• ChemBase ID: 725517
• Molecular Formular: C15H16F3N3O4
• Molecular Mass: 359.3004496
• Monoisotopic Mass: 359.10929067
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O4/c16-15(17,18)9-2-1-3-12(4-9)25-8-10-5-13(21-20-10)14(24)19-6-11(23)7-22/h1-5,11,22-23H,6-8H2,(H,19,24)(H,20,21)
• InChIKey: TXSYUEHEESPZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111629
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.7817061
• LogD (pH = 7.4): 0.77366173
• Log P: 0.781811
• Molar Refractivity: 82.5303 cm^3
• Polarizability: 30.224245 Å^3
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.05
• LOG S: -3.09
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 8