4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 650609
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(c2n(ccn2)CCc2ccc(S(=O)(=O)N)cc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N5O2S/c1-11-14(19-10-18-11)15-17-7-9-20(15)8-6-12-2-4-13(5-3-12)23(16,21)22/h2-5,7,9-10H,6,8H2,1H3,(H,18,19)(H2,16,21,22)
• InChIKey: VGYFAYMINNGLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.384992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08370443
• LogD (pH = 7.4): 0.64072853
• Log P: 0.65528846
• Molar Refractivity: 97.9604 cm^3
• Polarizability: 34.389545 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.32
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 5