{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase ID: 833434
• Molecular Formular: C22H24FN5O2S
• Molecular Mass: 441.5216632
• Monoisotopic Mass: 441.16347425
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)cc(cc2)F)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C22H24FN5O2S/c1-3-31(29,30)22-24-12-18(28(22)13-16-7-5-4-6-8-16)14-27(2)15-21-25-19-10-9-17(23)11-20(19)26-21/h4-12H,3,13-15H2,1-2H3,(H,25,26)
• InChIKey: NDFWOZKOEZUBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC Traditional name: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• Synonyms: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7492714
• LogD (pH = 7.4): 2.9216483
• Log P: 2.9244783
• Molar Refractivity: 118.1513 cm^3
• Polarizability: 46.945915 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -3.49
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 7