3-{4-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 593921
• Molecular Formular: C13H13N5O3S
• Molecular Mass: 319.33902
• Monoisotopic Mass: 319.0739103
• SMILES: c1(nnn(c1)CCC(=O)Nc1nccs1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H13N5O3S/c19-8-9-1-2-11(21-9)10-7-18(17-16-10)5-3-12(20)15-13-14-4-6-22-13/h1-2,4,6-7,19H,3,5,8H2,(H,14,15,20)
• InChIKey: AGCWSHWRSITADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{4-[5-(hydroxymethyl)furan-2-yl]-1,2,3-triazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{4-[5-(hydroxymethyl)-2-furyl]-1H-1,2,3-triazol-1-yl}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7585408
• LogD (pH = 7.4): 0.75836617
• Log P: 0.75854445
• Molar Refractivity: 90.9099 cm^3
• Polarizability: 30.74398 Å^3
• Polar Surface Area: 106.07 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: 0.35
• LOG S: -3.14
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 6