4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 514289
• Molecular Formular: C18H15F3N4O3
• Molecular Mass: 392.3319096
• Monoisotopic Mass: 392.10962502
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-25(6-5-14(13)28-24-15)8-11-7-22-23-16(11)17(26)27/h1-4,7H,5-6,8-9H2,(H,22,23)(H,26,27)
• InChIKey: WFJCPBVTNYWSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8140938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27108043
• LogD (pH = 7.4): 0.0134780165
• Log P: 0.2731086
• Molar Refractivity: 95.2623 cm^3
• Polarizability: 35.237232 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -3.35
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4