3-({2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 396279
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(c2c3c(c(cc2)OC)cccc3)n(ccn1)CCSc1n(cnn1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CCSc1nncn1C
• InChI: InChI=1S/C19H19N5OS/c1-23-13-21-22-19(23)26-12-11-24-10-9-20-18(24)16-7-8-17(25-2)15-6-4-3-5-14(15)16/h3-10,13H,11-12H2,1-2H3
• InChIKey: XHIMLOPZDYCLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-({2-[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]ethyl}sulfanyl)-4-methyl-1,2,4-triazole
• Synonyms: 3-({2-[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]ethyl}thio)-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3648314
• LogD (pH = 7.4): 2.9150593
• Log P: 2.9342847
• Molar Refractivity: 116.5166 cm^3
• Polarizability: 41.410957 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.78
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6