{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 518567
• Molecular Formular: C22H20F2N4O
• Molecular Mass: 394.4172064
• Monoisotopic Mass: 394.16051772
• SMILES: n1c(oc(c1CN(Cc1ccc(n2nccc2)cc1)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H20F2N4O/c1-15-21(26-22(29-15)17-10-18(23)12-19(24)11-17)14-27(2)13-16-4-6-20(7-5-16)28-9-3-8-25-28/h3-12H,13-14H2,1-2H3
• InChIKey: CSUYDZJVQLGZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: 1-[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -5.32
• Polar Surface Area: 47.09 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3780708
• LogD (pH = 7.4): 3.964737
• Log P: 4.258033
• Molar Refractivity: 118.4463 cm^3
• Polarizability: 41.37257 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6