[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 330973
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccc(cc1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-17-9-11-21(12-10-17)27-16-20(14-25-27)13-24-18(2)23-15-26-28(19(23)3)22-7-5-4-6-8-22/h4-12,14-16,18,24H,13H2,1-3H3
• InChIKey: LIUPYQIAWNWNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0603876
• LogD (pH = 7.4): 3.7947748
• Log P: 4.5572624
• Molar Refractivity: 115.2517 cm^3
• Polarizability: 44.728363 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.43
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6