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

• ChemBase ID: 314924
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(C2N(Cc3cn(nc3)c3c(F)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H21FN4O/c1-13-19(14(2)25-22-13)18-8-5-9-23(18)11-15-10-21-24(12-15)17-7-4-3-6-16(17)20/h3-4,6-7,10,12,18H,5,8-9,11H2,1-2H3
• InChIKey: MZQXQCDRWYYIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7043308
• LogD (pH = 7.4): 2.4455855
• Log P: 3.0286775
• Molar Refractivity: 96.1858 cm^3
• Polarizability: 36.16735 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: 2.71
• LOG S: -2.99
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4