{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 478510
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: n1(nc(c(c1)CNCc1oc(cc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1ccc(o1)C)c1ccccc1C
• InChI: InChI=1S/C24H24FN3O2/c1-16-6-4-5-7-22(16)28-15-19(13-26-14-20-10-8-17(2)30-20)24(27-28)18-9-11-23(29-3)21(25)12-18/h4-12,15,26H,13-14H2,1-3H3
• InChIKey: LDDDDJDGIVEPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• Synonyms: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8987863
• LogD (pH = 7.4): 4.604736
• Log P: 5.133222
• Molar Refractivity: 116.3059 cm^3
• Polarizability: 45.720467 Å^3
• Polar Surface Area: 52.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -5.69
• Polar Surface Area: 52.22 Å^2
• Rotatable Bonds: 6