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

• ChemBase ID: 653362
• Molecular Formular: C15H16F3N3O3
• Molecular Mass: 343.3010496
• Monoisotopic Mass: 343.11437605
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H16F3N3O3/c1-9(22)7-19-14(23)13-6-11(20-21-13)8-24-12-4-2-3-10(5-12)15(16,17)18/h2-6,9,22H,7-8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: RWVBAAFECLZWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.828616
• LogD (pH = 7.4): 1.8205734
• Log P: 1.8287209
• Molar Refractivity: 80.9866 cm^3
• Polarizability: 29.511625 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.49
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7