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

• ChemBase ID: 321537
• Molecular Formular: C23H21FN4
• Molecular Mass: 372.4380432
• Monoisotopic Mass: 372.17502491
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C23H21FN4/c1-16-4-2-3-5-21(16)23(18-10-12-25-13-11-18)26-14-19-15-27-28-22(19)17-6-8-20(24)9-7-17/h2-13,15,23,26H,14H2,1H3,(H,27,28)
• InChIKey: USIBCNBUUCZPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2182634
• LogD (pH = 7.4): 3.9473338
• Log P: 4.8160186
• Molar Refractivity: 109.7537 cm^3
• Polarizability: 43.019703 Å^3
• Polar Surface Area: 53.6 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: 3.05
• LOG S: -2.21
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6