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

• ChemBase ID: 553482
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: n1(ncc(c1)CNCc1c(n[nH]c1)c1ccc(cc1)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H20FN5/c1-15-4-2-3-5-20(15)27-14-16(11-25-27)10-23-12-18-13-24-26-21(18)17-6-8-19(22)9-7-17/h2-9,11,13-14,23H,10,12H2,1H3,(H,24,26)
• InChIKey: LZELFJZWGYXUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5980291
• LogD (pH = 7.4): 3.2970283
• Log P: 4.3352695
• Molar Refractivity: 105.9895 cm^3
• Polarizability: 41.394966 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -3.65
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6