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

• ChemBase ID: 859561
• Molecular Formular: C20H22ClN5O
• Molecular Mass: 383.87458
• Monoisotopic Mass: 383.15128803
• SMILES: c1(c2n(cnc2c2ccccc2)CC2ON=C(C2)CC)c(n(nc1C)C)Cl
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C20H22ClN5O/c1-4-15-10-16(27-24-15)11-26-12-22-18(14-8-6-5-7-9-14)19(26)17-13(2)23-25(3)20(17)21/h5-9,12,16H,4,10-11H2,1-3H3
• InChIKey: FCNXGVUSVZCCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-{[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• Synonyms: 5-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3-ethyl-4,5-dihydroisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4816418
• LogD (pH = 7.4): 3.576519
• Log P: 3.5778797
• Molar Refractivity: 116.9554 cm^3
• Polarizability: 42.946117 Å^3
• Polar Surface Area: 57.23 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: 2.78
• LOG S: -4.38
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5