{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)ethyl]amine

• ChemBase ID: 692847
• Molecular Formular: C23H22FN3O2
• Molecular Mass: 391.4380832
• Monoisotopic Mass: 391.16960518
• SMILES: n1(nc(c(c1)CNCCc1occc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCc1ccco1)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c1-28-19-10-8-17(9-11-19)23-18(15-25-13-12-20-5-4-14-29-20)16-27(26-23)22-7-3-2-6-21(22)24/h2-11,14,16,25H,12-13,15H2,1H3
• InChIKey: KUNBYOBERBCZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)ethyl]amine
• IUPAC Traditional name: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(furan-2-yl)ethyl]amine
• Synonyms: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-furyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3463975
• LogD (pH = 7.4): 2.6036417
• Log P: 4.480199
• Molar Refractivity: 110.9804 cm^3
• Polarizability: 43.962467 Å^3
• Polar Surface Area: 52.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.94
• LOG S: -5.33
• Polar Surface Area: 52.22 Å^2
• Rotatable Bonds: 7