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

• ChemBase ID: 724242
• Molecular Formular: C24H24FN5
• Molecular Mass: 401.4792632
• Monoisotopic Mass: 401.20157401
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN(C(c1ccncn1)C)C)c1cccc(c1)C
• InChI: InChI=1S/C24H24FN5/c1-17-6-4-9-22(12-17)30-15-20(24(28-30)19-7-5-8-21(25)13-19)14-29(3)18(2)23-10-11-26-16-27-23/h4-13,15-16,18H,14H2,1-3H3
• InChIKey: GAZSZYRSNSFEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6284924
• LogD (pH = 7.4): 4.9944377
• Log P: 5.140859
• Molar Refractivity: 118.2328 cm^3
• Polarizability: 46.496918 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -5.09
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6