{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine

• ChemBase ID: 534792
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-30(28,29)24-25-17-23(19-26(3)18-22-14-12-20(2)13-15-22)27(24)16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,4,8,11,16,18-19H2,1-3H3
• InChIKey: UGWPRPUJXGKVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• IUPAC Traditional name: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• Synonyms: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-(4-methylbenzyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0913477
• LogD (pH = 7.4): 4.654043
• Log P: 4.669003
• Molar Refractivity: 124.0946 cm^3
• Polarizability: 48.35445 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.85
• LOG S: -3.39
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9