{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine

• ChemBase ID: 725058
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCC1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCC1CCOCC1
• InChI: InChI=1S/C23H26FN3O2/c1-28-22-7-5-21(6-8-22)27-16-19(15-25-14-17-9-11-29-12-10-17)23(26-27)18-3-2-4-20(24)13-18/h2-8,13,16-17,25H,9-12,14-15H2,1H3
• InChIKey: IQWLLHGKLYRABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• IUPAC Traditional name: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(oxan-4-ylmethyl)amine
• Synonyms: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84203094
• LogD (pH = 7.4): 1.5958443
• Log P: 4.0573063
• Molar Refractivity: 112.405 cm^3
• Polarizability: 44.906693 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -4.88
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6