[(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 856943
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)11-3-1-5-14(7-11)26-10-12-8-15(22-21-12)16(25)23-6-2-4-13(23)9-24/h1,3,5,7-8,13,24H,2,4,6,9-10H2,(H,21,22)/t13-/m0/s1
• InChIKey: PGJXTDWHQBIHGV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazol-3-yl)carbonyl]-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1013741
• LogD (pH = 7.4): 2.1004968
• Log P: 2.1013865
• Molar Refractivity: 88.6757 cm^3
• Polarizability: 32.43119 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -5.2
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5