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

• ChemBase ID: 674930
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)CCO)c1c(ccc(c1)OC)F
• Canonical SMILES: OCCc1cnn(c1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C17H18FN3O3/c1-11-16(10-21-9-12(5-6-22)8-19-21)20-17(24-11)14-7-13(23-2)3-4-15(14)18/h3-4,7-9,22H,5-6,10H2,1-2H3
• InChIKey: KFLKTZLMHXDFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8795197
• LogD (pH = 7.4): 1.8796147
• Log P: 1.8796159
• Molar Refractivity: 108.263 cm^3
• Polarizability: 32.97166 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 6