3,5-dimethyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2-oxazole

• ChemBase ID: 471452
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nccs2)ccc1
• Canonical SMILES: Cc1onc(c1Cn1ccc(n1)c1cccc(c1)c1nccs1)C
• InChI: InChI=1S/C18H16N4OS/c1-12-16(13(2)23-21-12)11-22-8-6-17(20-22)14-4-3-5-15(10-14)18-19-7-9-24-18/h3-10H,11H2,1-2H3
• InChIKey: PGBLKSXIZRNMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]pyrazol-1-yl}methyl)-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5370467
• LogD (pH = 7.4): 3.5376863
• Log P: 3.5376947
• Molar Refractivity: 115.8314 cm^3
• Polarizability: 36.993572 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -4.59
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4