[(5-ethylpyridin-2-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 407792
• Molecular Formular: C24H24N4
• Molecular Mass: 368.47416
• Monoisotopic Mass: 368.20009679
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4/c1-2-18-8-13-23(26-14-18)17-25-15-22-16-27-28-24(22)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,16,25H,2,15,17H2,1H3,(H,27,28)
• InChIKey: KJOPIVIJROAZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethylpyridin-2-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(5-ethylpyridin-2-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(5-ethyl-2-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.7787516
• LogD (pH = 7.4): 4.493572
• Log P: 5.062342
• Molar Refractivity: 114.4695 cm^3
• Polarizability: 46.751194 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 14.475564
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.98
• LOG S: -5.35
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2