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

• ChemBase ID: 740377
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)16-17-14(10-21-16)8-19-6-5-15(9-19)20-13(4)7-12(3)18-20/h7,10-11,15H,5-6,8-9H2,1-4H3
• InChIKey: UNQQJYBZULBSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3524832
• LogD (pH = 7.4): 1.6818771
• Log P: 1.813307
• Molar Refractivity: 93.7302 cm^3
• Polarizability: 31.603376 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: 1.61
• LOG S: -1.67
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4