3-methoxy-5-[4-(thiophen-2-yl)-1H-imidazol-1-yl]pyridine

• ChemBase ID: 693738
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(ncn(c1)c1cc(cnc1)OC)c1sccc1
• Canonical SMILES: COc1cncc(c1)n1cnc(c1)c1cccs1
• InChI: InChI=1S/C13H11N3OS/c1-17-11-5-10(6-14-7-11)16-8-12(15-9-16)13-3-2-4-18-13/h2-9H,1H3
• InChIKey: HKLBJHHHLWTADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-[4-(thiophen-2-yl)-1H-imidazol-1-yl]pyridine
• IUPAC Traditional name: 3-methoxy-5-[4-(thiophen-2-yl)imidazol-1-yl]pyridine
• Synonyms: 3-methoxy-5-[4-(2-thienyl)-1H-imidazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.952778
• LogD (pH = 7.4): 2.16803
• Log P: 2.1712904
• Molar Refractivity: 79.9668 cm^3
• Polarizability: 28.660282 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -3.5
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3