1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase ID: 850244
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)Cc1n(cnc1)CC
• Canonical SMILES: CSc1ccc(cc1)c1nccn1Cc1cncn1CC
• InChI: InChI=1S/C16H18N4S/c1-3-19-12-17-10-14(19)11-20-9-8-18-16(20)13-4-6-15(21-2)7-5-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: OHFOWMVPHIEYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[(3-ethylimidazol-4-yl)methyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• Synonyms: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[4-(methylthio)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7438118
• LogD (pH = 7.4): 2.7358253
• Log P: 2.8379276
• Molar Refractivity: 98.8602 cm^3
• Polarizability: 34.074306 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.28
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5