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

• ChemBase ID: 496954
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-2-27-16-17(13-25-27)12-23-14-21-15-24-26-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,13,15-16,23H,2,12,14H2,1H3,(H,24,26)
• InChIKey: QFDAPLRSMFECOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4755745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2673883
• LogD (pH = 7.4): 2.9595108
• Log P: 4.025221
• Molar Refractivity: 121.1584 cm^3
• Polarizability: 44.387016 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.77
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6