3-ethyl-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}-1,2-oxazole

• ChemBase ID: 597773
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(c2n(c3ccc(c4[nH]ncc4)cc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H15N5O/c1-2-13-11-16(23-21-13)17-18-9-10-22(17)14-5-3-12(4-6-14)15-7-8-19-20-15/h3-11H,2H2,1H3,(H,19,20)
• InChIKey: VKHROAAUVOIFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7272532
• LogD (pH = 7.4): 2.7487574
• Log P: 2.7490435
• Molar Refractivity: 108.347 cm^3
• Polarizability: 35.053894 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.05
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4