4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase ID: 583358
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c1-26-18-7-8-19(20(22)13-18)21-16(14-24-9-11-27-12-10-24)15-25(23-21)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: LPOVFYMUEGKEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}morpholine
• Synonyms: 4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9637914
• LogD (pH = 7.4): 3.7691042
• Log P: 3.800067
• Molar Refractivity: 103.4807 cm^3
• Polarizability: 41.224606 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.98
• LOG S: -3.35
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4