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

• ChemBase ID: 503149
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-14-18(20(25)24(23(14)3)17-7-5-4-6-8-17)13-22(2)12-16-11-19(26-21-16)15-9-10-15/h4-8,11,15H,9-10,12-13H2,1-3H3
• InChIKey: IEUZAYDJAMXYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{[[(5-cyclopropylisoxazol-3-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): 0.72919834
• LogD (pH = 7.4): 1.7759733
• Log P: 1.8363187
• Molar Refractivity: 102.1509 cm^3
• Polarizability: 38.23852 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.14
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 6