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

• ChemBase ID: 837355
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1ccc(n2nccc2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H20N4O/c1-2-5-18(6-3-1)22-20-16-25(14-11-21(20)27-24-22)15-17-7-9-19(10-8-17)26-13-4-12-23-26/h1-10,12-13H,11,14-16H2
• InChIKey: JRSRQFLBDDZZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3360339
• LogD (pH = 7.4): 3.1052117
• Log P: 3.8537436
• Molar Refractivity: 107.0787 cm^3
• Polarizability: 42.072956 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.93
• LOG S: -4.43
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4