4-{[3-(1-benzyl-1H-pyrazol-4-yl)phenyl]methyl}morpholine

• ChemBase ID: 580076
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(cn(nc1)Cc1ccccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-2-5-18(6-3-1)16-24-17-21(14-22-24)20-8-4-7-19(13-20)15-23-9-11-25-12-10-23/h1-8,13-14,17H,9-12,15-16H2
• InChIKey: UQYFNYSCEOQVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(1-benzyl-1H-pyrazol-4-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(1-benzylpyrazol-4-yl)phenyl]methyl}morpholine
• Synonyms: 4-[3-(1-benzyl-1H-pyrazol-4-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8783518
• LogD (pH = 7.4): 3.3151505
• Log P: 3.4957006
• Molar Refractivity: 112.3274 cm^3
• Polarizability: 40.204975 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -3.75
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5