(5-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 658970
• Molecular Formular: C12H13N5O2S
• Molecular Mass: 291.32892
• Monoisotopic Mass: 291.07899568
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C12H13N5O2S/c18-8-9-1-2-10(19-9)12-13-3-4-17(12)5-6-20-11-7-14-16-15-11/h1-4,7,18H,5-6,8H2,(H,14,15,16)
• InChIKey: LAVQYZBKOCAKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4084167
• LogD (pH = 7.4): 0.27749652
• Log P: 0.49897185
• Molar Refractivity: 86.4442 cm^3
• Polarizability: 28.975998 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 6