3-{4-phenyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-1H-imidazol-1-yl}propan-1-ol

• ChemBase ID: 387630
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(c2oc(Sc3ncn[nH]3)cc2)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(o1)Sc1ncn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c24-10-4-9-23-12-20-16(13-5-2-1-3-6-13)17(23)14-7-8-15(25-14)26-18-19-11-21-22-18/h1-3,5-8,11-12,24H,4,9-10H2,(H,19,21,22)
• InChIKey: FPCLUGGYGCDQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.941601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6258974
• LogD (pH = 7.4): 2.1281874
• Log P: 2.6888132
• Molar Refractivity: 101.5082 cm^3
• Polarizability: 40.56676 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -4.41
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 7