2-[3-(5-methylfuran-2-yl)-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 778677
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(nc(nn1CCO)c1oc(cc1)C)c1nc(sc1)CCC
• Canonical SMILES: OCCn1nc(nc1c1csc(n1)CCC)c1ccc(o1)C
• InChI: InChI=1S/C15H18N4O2S/c1-3-4-13-16-11(9-22-13)15-17-14(18-19(15)7-8-20)12-6-5-10(2)21-12/h5-6,9,20H,3-4,7-8H2,1-2H3
• InChIKey: FBCRXONMHCMPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methylfuran-2-yl)-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(5-methylfuran-2-yl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-(5-methyl-2-furyl)-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.848474
• LogD (pH = 7.4): 2.848515
• Log P: 2.8485155
• Molar Refractivity: 116.9861 cm^3
• Polarizability: 32.923042 Å^3
• Polar Surface Area: 76.97 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: 2.59
• LOG S: -3.73
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 6