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

• ChemBase ID: 843540
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-15(2)23(21-14)18-8-9-22(12-18)11-17-13-24-19(20-17)16-6-4-3-5-7-16/h3-7,10,13,18H,8-9,11-12H2,1-2H3
• InChIKey: TYAOODCTZLUJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5582144
• LogD (pH = 7.4): 2.1613681
• Log P: 2.4714904
• Molar Refractivity: 115.1897 cm^3
• Polarizability: 36.4367 Å^3
• Polar Surface Area: 47.09 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: 2.92
• LOG S: -3.04
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4