2-(2,3-difluorophenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole

• ChemBase ID: 858588
• Molecular Formular: C16H16F2N4S
• Molecular Mass: 334.3868464
• Monoisotopic Mass: 334.10637397
• SMILES: c1(c2c(c(F)ccc2)F)n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: Fc1cccc(c1F)c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H16F2N4S/c1-11-14(21-10-20-11)9-23-8-7-22-6-5-19-16(22)12-3-2-4-13(17)15(12)18/h2-6,10H,7-9H2,1H3,(H,20,21)
• InChIKey: YRKWMZKJUIWSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-imidazole
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-1-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)imidazole
• Synonyms: 2-(2,3-difluorophenyl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4427792
• LogD (pH = 7.4): 2.521474
• Log P: 2.578684
• Molar Refractivity: 98.8094 cm^3
• Polarizability: 33.43546 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -3.35
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6