N-{2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 851313
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCNS(=O)(=O)C)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCNS(=O)(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-12-14(18-10-17-12)16-15(13-6-4-3-5-7-13)19-11-21(16)9-8-20-24(2,22)23/h3-7,10-11,20H,8-9H2,1-2H3,(H,17,18)
• InChIKey: MAPSMUMNXYHUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}methanesulfonamide
• Synonyms: N-[2-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.15412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4890273
• LogD (pH = 7.4): 0.11075867
• Log P: 0.1285569
• Molar Refractivity: 92.1058 cm^3
• Polarizability: 38.441532 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.57
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5