5-({2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole

• ChemBase ID: 746450
• Molecular Formular: C12H14N6OS
• Molecular Mass: 290.34416
• Monoisotopic Mass: 290.0949801
• SMILES: c1(c2n(ccn2)CCSc2[nH]nnc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C12H14N6OS/c1-2-9-7-10(19-16-9)12-13-3-4-18(12)5-6-20-11-8-14-17-15-11/h3-4,7-8H,2,5-6H2,1H3,(H,14,15,17)
• InChIKey: PIACONPUKJIADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-({2-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]ethyl}sulfanyl)-3H-1,2,3-triazole
• Synonyms: 5-({2-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5625615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3552347
• LogD (pH = 7.4): 1.1817024
• Log P: 1.4025264
• Molar Refractivity: 87.8978 cm^3
• Polarizability: 29.23661 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.86
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6