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

• ChemBase ID: 700827
• Molecular Formular: C17H14N4OS
• Molecular Mass: 322.38426
• Monoisotopic Mass: 322.08883209
• SMILES: n1n(ccc1c1cc(c2nccs2)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C17H14N4OS/c1-12-9-15(20-22-12)11-21-7-5-16(19-21)13-3-2-4-14(10-13)17-18-6-8-23-17/h2-10H,11H2,1H3
• InChIKey: VQDNKWGWZOXZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-({3-[3-(1,3-thiazol-2-yl)phenyl]pyrazol-1-yl}methyl)-1,2-oxazole
• Synonyms: 5-methyl-3-({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): 3.4871883
• LogD (pH = 7.4): 3.4877887
• Log P: 3.4877963
• Molar Refractivity: 110.7177 cm^3
• Polarizability: 35.230236 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: 3.04
• LOG S: -4.15
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4