5-(4-methyl-1H-imidazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase ID: 411492
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(c(nc1)SC)C)c1c(nc[nH]1)C
• Canonical SMILES: CSc1ncc(n1C)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-13-16(22-11-21-13)18-17(14-7-5-4-6-8-14)23-12-25(18)10-15-9-20-19(26-3)24(15)2/h4-9,11-12H,10H2,1-3H3,(H,21,22)
• InChIKey: NLMYUNQULZDXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1H-imidazol-5-yl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• Synonyms: 5'-methyl-3-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8656154
• LogD (pH = 7.4): 2.6529286
• Log P: 2.6738026
• Molar Refractivity: 105.685 cm^3
• Polarizability: 42.488052 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5