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

• ChemBase ID: 537150
• Molecular Formular: C25H25FN4O
• Molecular Mass: 416.4906032
• Monoisotopic Mass: 416.20123966
• SMILES: n1c(c(cn1c1ccccc1)CNCCCc1cnccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H25FN4O/c1-31-22-11-12-23(24(26)15-22)25-20(18-30(29-25)21-9-3-2-4-10-21)17-28-14-6-8-19-7-5-13-27-16-19/h2-5,7,9-13,15-16,18,28H,6,8,14,17H2,1H3
• InChIKey: SSWQTSNIDCMEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yl)propyl]amine
• IUPAC Traditional name: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[3-(pyridin-3-yl)propyl]amine
• Synonyms: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.423791
• LogD (pH = 7.4): 2.5972068
• Log P: 4.8755503
• Molar Refractivity: 120.9232 cm^3
• Polarizability: 48.067314 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -5.86
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8