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

• ChemBase ID: 439860
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: c1(n(ccn1)CCSc1ncccc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: c1ccc(nc1)SCCn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H17N5S/c1-2-8-21-18(3-1)25-14-13-23-12-10-22-19(23)16-4-6-17(7-5-16)24-11-9-20-15-24/h1-12,15H,13-14H2
• InChIKey: NTHXTRMMTBQXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)sulfanyl]pyridine
• IUPAC Traditional name: 2-[(2-{2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}ethyl)sulfanyl]pyridine
• Synonyms: 2-[(2-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)thio]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2727113
• LogD (pH = 7.4): 3.3526273
• Log P: 3.4134243
• Molar Refractivity: 122.1672 cm^3
• Polarizability: 39.87802 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.09
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6