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

• ChemBase ID: 522059
• Molecular Formular: C20H19F3N4O
• Molecular Mass: 388.3862696
• Monoisotopic Mass: 388.15109591
• SMILES: c12c(noc1CCN(C2)Cc1n(C2CC2)cnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc2c1CN(CC2)Cc1cncn1C1CC1)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)14-3-1-13(2-4-14)19-17-11-26(8-7-18(17)28-25-19)10-16-9-24-12-27(16)15-5-6-15/h1-4,9,12,15H,5-8,10-11H2
• InChIKey: KIOOAMBQNYOSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 1-cyclopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)imidazole
• Synonyms: 5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6519254
• LogD (pH = 7.4): 2.9418013
• Log P: 3.1365452
• Molar Refractivity: 99.6309 cm^3
• Polarizability: 37.46046 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.62
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4