{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 330962
• Molecular Formular: C19H23N3O2S2
• Molecular Mass: 389.53482
• Monoisotopic Mass: 389.12316899
• SMILES: c1(n(c(cn1)CN(Cc1cscc1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cscc1)C
• InChI: InChI=1S/C19H23N3O2S2/c1-3-26(23,24)19-20-11-18(14-21(2)12-17-9-10-25-15-17)22(19)13-16-7-5-4-6-8-16/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: QJGWFTFGSUHFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• Synonyms: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -1.85

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.790821
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8651125
• LogD (pH = 7.4): 3.1964083
• Log P: 3.2027936
• Molar Refractivity: 106.8032 cm^3
• Polarizability: 41.628258 Å^3
• Polar Surface Area: 55.2 Å^2