2-({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)pyridine

• ChemBase ID: 323425
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: c1(c(ncn1CCSc1ncccc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(nc1)SCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H17N5S/c1-2-6-15(7-3-1)17-18(19-21-10-11-22-19)24(14-23-17)12-13-25-16-8-4-5-9-20-16/h1-11,14H,12-13H2,(H,21,22)
• InChIKey: TVBGBSCIVFUSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)pyridine
• IUPAC Traditional name: 2-({2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)pyridine
• Synonyms: 5'-phenyl-3'-[2-(pyridin-2-ylthio)ethyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.106903
• LogD (pH = 7.4): 3.476866
• Log P: 3.4848666
• Molar Refractivity: 111.8153 cm^3
• Polarizability: 40.58612 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.51
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6