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

• ChemBase ID: 423064
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: c1(c2n(ccn2)CCSc2[nH]nnc2)sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N5OS2/c1-2-11(21-8-1)12-3-4-13(23-12)15-16-5-6-20(15)7-9-22-14-10-17-19-18-14/h3-6,10-11H,1-2,7-9H2,(H,17,18,19)
• InChIKey: HCFRLZCBXKLSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5657444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.27375
• LogD (pH = 7.4): 2.3119566
• Log P: 2.5370026
• Molar Refractivity: 102.8122 cm^3
• Polarizability: 35.61549 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.07
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6