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

• ChemBase ID: 852886
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-27-16-17(13-25-27)11-12-23-14-21-15-24-26-22(21)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,13,15-16,23H,11-12,14H2,1H3,(H,24,26)
• InChIKey: OIRSXCBXXUDETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.774856
• LogD (pH = 7.4): 1.8178226
• Log P: 3.9570742
• Molar Refractivity: 121.1648 cm^3
• Polarizability: 44.30764 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: 3.28
• LOG S: -4.87
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7