[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 543130
• Molecular Formular: C24H26FN5
• Molecular Mass: 403.4951432
• Monoisotopic Mass: 403.21722408
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCn1nc(cc1C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCn1nc(cc1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5/c1-17-4-10-23(11-5-17)30-16-21(24(28-30)20-6-8-22(25)9-7-20)15-26-12-13-29-19(3)14-18(2)27-29/h4-11,14,16,26H,12-13,15H2,1-3H3
• InChIKey: SCKXXJKTIMSHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(3,5-dimethylpyrazol-1-yl)ethyl]({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8575037
• LogD (pH = 7.4): 3.3734443
• Log P: 4.8671246
• Molar Refractivity: 130.4231 cm^3
• Polarizability: 46.688274 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.93
• LOG S: -6.96
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7