4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 828985
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-17(15(3)25-20-13)11-21(4)12-18-14(2)22(5)23(19(18)24)16-9-7-6-8-10-16/h6-10H,11-12H2,1-5H3
• InChIKey: JXUSLEFGQPJIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.52171355
• LogD (pH = 7.4): 1.1125855
• Log P: 1.4624478
• Molar Refractivity: 100.0712 cm^3
• Polarizability: 37.045692 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.94
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 5