3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase ID: 408787
• Molecular Formular: C20H18N4S
• Molecular Mass: 346.44872
• Monoisotopic Mass: 346.1252176
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H18N4S/c1-2-18-23-17(13-25-18)12-24-14-22-19(15-7-4-3-5-8-15)20(24)16-9-6-10-21-11-16/h3-11,13-14H,2,12H2,1H3
• InChIKey: SZHQVIVBSVIDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC Traditional name: 3-{3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-phenylimidazol-4-yl}pyridine
• Synonyms: 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5548925
• LogD (pH = 7.4): 3.7463055
• Log P: 3.74942
• Molar Refractivity: 99.8969 cm^3
• Polarizability: 40.927834 Å^3
• Polar Surface Area: 43.6 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: 3.31
• LOG S: -4.55
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5