{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine

• ChemBase ID: 401779
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: n1(nc(c(c1)CNCCc1nc(c[nH]1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCCc1[nH]cc(n1)C)c1ccccc1)C
• InChI: InChI=1S/C24H27N5/c1-17-9-10-18(2)22(13-17)29-16-21(24(28-29)20-7-5-4-6-8-20)15-25-12-11-23-26-14-19(3)27-23/h4-10,13-14,16,25H,11-12,15H2,1-3H3,(H,26,27)
• InChIKey: SVXQPASHAFRLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC Traditional name: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• Synonyms: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5715159
• LogD (pH = 7.4): 2.716378
• Log P: 4.724884
• Molar Refractivity: 118.6996 cm^3
• Polarizability: 47.138145 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: 4.33
• LOG S: -6.28
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7