3-{[4-(quinolin-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 609307
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(nnn(c1)CC1CS(=O)(=O)CC1)c1c2c(ncc1)cccc2
• Canonical SMILES: O=S1(=O)CCC(C1)Cn1nnc(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C16H16N4O2S/c21-23(22)8-6-12(11-23)9-20-10-16(18-19-20)14-5-7-17-15-4-2-1-3-13(14)15/h1-5,7,10,12H,6,8-9,11H2
• InChIKey: UHUIYSYIQGOAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(quinolin-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[4-(quinolin-4-yl)-1,2,3-triazol-1-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,3-triazol-4-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1073854
• LogD (pH = 7.4): 1.1085774
• Log P: 1.1085925
• Molar Refractivity: 97.9521 cm^3
• Polarizability: 36.487762 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -1.91
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 3