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

• ChemBase ID: 668698
• Molecular Formular: C23H17N5O
• Molecular Mass: 379.41398
• Monoisotopic Mass: 379.14331019
• SMILES: n1n(ccc1c1cc(c2ccncc2)ccc1)Cc1cc(no1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1cccc(c1)c1ccn(n1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C23H17N5O/c1-2-19(17-4-9-24-10-5-17)14-20(3-1)22-8-13-28(26-22)16-21-15-23(27-29-21)18-6-11-25-12-7-18/h1-15H,16H2
• InChIKey: QJOWWCBCVCHLJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({3-[3-(pyridin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC Traditional name: 4-[5-({3-[3-(pyridin-4-yl)phenyl]pyrazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• Synonyms: 4-[3-(1-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazol-3-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5705059
• LogD (pH = 7.4): 3.6864216
• Log P: 3.6881573
• Molar Refractivity: 121.2443 cm^3
• Polarizability: 45.646305 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.76
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5