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

• ChemBase ID: 743094
• Molecular Formular: C23H24FN5S
• Molecular Mass: 421.5335632
• Monoisotopic Mass: 421.17364501
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCSc1n(ccn1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCSc1nccn1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H24FN5S/c1-17-3-9-21(10-4-17)29-16-19(22(27-29)18-5-7-20(24)8-6-18)15-25-12-14-30-23-26-11-13-28(23)2/h3-11,13,16,25H,12,14-15H2,1-2H3
• InChIKey: MUMKZOVKQBBZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0780492
• LogD (pH = 7.4): 3.5842257
• Log P: 5.2663207
• Molar Refractivity: 122.0654 cm^3
• Polarizability: 48.070427 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.92
• LOG S: -7.21
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8