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

• ChemBase ID: 838359
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: c1([nH]nc(c1)CNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C24H27N5/c1-24(2,3)22-13-21(27-28-22)16-25-14-20-15-26-29-23(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,15,25H,14,16H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: HIRMXZJKPXKEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.6337276
• Log P: 5.091266
• Molar Refractivity: 119.215 cm^3
• Polarizability: 48.08241 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 13.811456
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.951754

供应商提供(Chembridge)

• Log P: 4.15
• LOG S: -5.49
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3