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

• ChemBase ID: 818466
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCO1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-24-19-10-5-7-16(13-19)20-17(14-22-11-6-12-25-22)15-23(21-20)18-8-3-2-4-9-18/h2-5,7-10,13,15H,6,11-12,14H2,1H3
• InChIKey: QPFCAPYRJZGNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.377305
• LogD (pH = 7.4): 3.3773646
• Log P: 3.3773654
• Molar Refractivity: 98.0384 cm^3
• Polarizability: 39.77935 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: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -3.09
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4