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

• ChemBase ID: 847855
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c1(n(ccn1)C)SCCn1c(ncc1)c1ccncc1
• Canonical SMILES: Cn1ccnc1SCCn1ccnc1c1ccncc1
• InChI: InChI=1S/C14H15N5S/c1-18-8-6-17-14(18)20-11-10-19-9-7-16-13(19)12-2-4-15-5-3-12/h2-9H,10-11H2,1H3
• InChIKey: XBTCBKMUOHITRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0939636
• LogD (pH = 7.4): 1.8237996
• Log P: 1.8452584
• Molar Refractivity: 91.2301 cm^3
• Polarizability: 31.347721 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.49
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5