2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase ID: 831090
• Molecular Formular: C17H16F3N3O2
• Molecular Mass: 351.3230496
• Monoisotopic Mass: 351.11946143
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1ncc(c1)CCO
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-11-15(10-23-9-12(5-6-24)8-21-23)22-16(25-11)13-3-2-4-14(7-13)17(18,19)20/h2-4,7-9,24H,5-6,10H2,1H3
• InChIKey: KGRKWKFTMQGTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrazol-4-yl]ethanol
• Synonyms: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.772335
• LogD (pH = 7.4): 2.7724326
• Log P: 2.7724338
• Molar Refractivity: 107.5571 cm^3
• Polarizability: 31.853743 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.96
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5