4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 858506
• Molecular Formular: C13H12N8OS
• Molecular Mass: 328.35238
• Monoisotopic Mass: 328.08547804
• SMILES: c1(nnn(c1)CCSc1ncn[nH]1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H12N8OS/c1-2-12(22-11(1)9-3-4-15-17-9)10-7-21(20-18-10)5-6-23-13-14-8-16-19-13/h1-4,7-8H,5-6H2,(H,15,17)(H,14,16,19)
• InChIKey: JPIPUIZQLZEFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4053893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8377218
• LogD (pH = 7.4): 1.5549978
• Log P: 1.8429801
• Molar Refractivity: 98.1885 cm^3
• Polarizability: 34.063934 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -2.89
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 6