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

• ChemBase ID: 436713
• Molecular Formular: C24H23FN4O
• Molecular Mass: 402.4640232
• Monoisotopic Mass: 402.1855896
• SMILES: n1(nc(c(c1)CNCCc1ncccc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCc1ccccn1)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O/c1-30-21-11-9-18(10-12-21)24-19(16-26-15-13-20-6-4-5-14-27-20)17-29(28-24)23-8-3-2-7-22(23)25/h2-12,14,17,26H,13,15-16H2,1H3
• InChIKey: VZIJWLOPWXMHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2943295
• LogD (pH = 7.4): 2.4850347
• Log P: 4.460805
• Molar Refractivity: 115.7444 cm^3
• Polarizability: 46.220806 Å^3
• Polar Surface Area: 51.97 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -5.7
• Polar Surface Area: 51.97 Å^2