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

• ChemBase ID: 524403
• Molecular Formular: C22H16N6O
• Molecular Mass: 380.40204
• Monoisotopic Mass: 380.13855916
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1cc(no1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(c1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C22H16N6O/c1-2-8-25-21(6-1)22-11-19(29-27-22)14-28-9-7-20(26-28)17-5-3-4-16(10-17)18-12-23-15-24-13-18/h1-13,15H,14H2
• InChIKey: YGJKZOHOLXOZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.368039
• LogD (pH = 7.4): 3.368168
• Log P: 3.3681698
• Molar Refractivity: 119.6935 cm^3
• Polarizability: 44.72636 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5