3-{[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 314681
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(c(nc(n1)CCc1ccccc1)CC1CS(=O)(=O)CC1)c1ncccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-27(26)13-11-17(15-27)14-20-22-18(10-9-16-6-2-1-3-7-16)23-24(20)19-8-4-5-12-21-19/h1-8,12,17H,9-11,13-15H2
• InChIKey: AKAWKODVGRSHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.816987
• LogD (pH = 7.4): 2.8170354
• Log P: 2.8170362
• Molar Refractivity: 106.1407 cm^3
• Polarizability: 40.73324 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.32
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6