3-[5-(2,5-dimethylfuran-3-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 609356
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1ncccc1)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccccn1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-9-14(12(2)24-11)17-19-16(15-5-3-4-7-18-15)20-21(17)13-6-8-25(22,23)10-13/h3-5,7,9,13H,6,8,10H2,1-2H3
• InChIKey: PJFLUPQJELCSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,5-dimethylfuran-3-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(2,5-dimethylfuran-3-yl)-3-(pyridin-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[5-(2,5-dimethyl-3-furyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5722225
• LogD (pH = 7.4): 1.5722226
• Log P: 1.5722226
• Molar Refractivity: 125.4831 cm^3
• Polarizability: 37.141552 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.91
• LOG S: -3.44
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 3