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

• ChemBase ID: 482270
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C23H24FN5/c1-17-5-3-8-22(11-17)29-16-20(15-28(2)10-9-18-13-25-26-14-18)23(27-29)19-6-4-7-21(24)12-19/h3-8,11-14,16H,9-10,15H2,1-2H3,(H,25,26)
• InChIKey: VWZZWNMCYWMOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7822762
• LogD (pH = 7.4): 3.3523316
• Log P: 5.0069785
• Molar Refractivity: 116.0392 cm^3
• Polarizability: 45.013443 Å^3
• Polar Surface Area: 49.74 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: 4.48
• LOG S: -5.72
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7