{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(1H-indol-1-yl)ethyl]methylamine

• ChemBase ID: 825038
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c1(n(c(cn1)CN(CCn1ccc2c1cccc2)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O2S/c1-3-31(29,30)24-25-17-22(28(24)18-20-9-5-4-6-10-20)19-26(2)15-16-27-14-13-21-11-7-8-12-23(21)27/h4-14,17H,3,15-16,18-19H2,1-2H3
• InChIKey: DYZNMUMLKYLEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(1H-indol-1-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[2-(indol-1-yl)ethyl]methylamine
• Synonyms: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-(1H-indol-1-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1167433
• LogD (pH = 7.4): 3.800292
• Log P: 3.8220375
• Molar Refractivity: 125.157 cm^3
• Polarizability: 49.95921 Å^3
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -3.43
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 8