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

• ChemBase ID: 466450
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-10-15(2)23(20-14)17-8-9-22(12-17)13-18-11-19(21-24-18)16-6-4-3-5-7-16/h3-7,10-11,17H,8-9,12-13H2,1-2H3
• InChIKey: YBBFKSJVQGCANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18679304
• LogD (pH = 7.4): 1.9594219
• Log P: 2.7409792
• Molar Refractivity: 105.9846 cm^3
• Polarizability: 37.125675 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: 2.24
• LOG S: -2.46
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4