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

• ChemBase ID: 595223
• Molecular Formular: C24H21F2N3O
• Molecular Mass: 405.4398464
• Monoisotopic Mass: 405.16526875
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1c(c(F)ccc1)F)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1cccc(c1F)F)c1ccccc1
• InChI: InChI=1S/C24H21F2N3O/c1-30-21-11-5-7-17(13-21)24-19(16-29(28-24)20-9-3-2-4-10-20)15-27-14-18-8-6-12-22(25)23(18)26/h2-13,16,27H,14-15H2,1H3
• InChIKey: PDVYZTNPGVDOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0471382
• LogD (pH = 7.4): 4.7810335
• Log P: 5.5026946
• Molar Refractivity: 113.9405 cm^3
• Polarizability: 44.969448 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -6.74
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6