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

• ChemBase ID: 662011
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1c(nn(c1CC1CS(=O)(=O)CC1)Cc1ccccc1)c1ncccc1
• Canonical SMILES: O=S1(=O)CCC(C1)Cc1nc(nn1Cc1ccccc1)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c24-26(25)11-9-16(14-26)12-18-21-19(17-8-4-5-10-20-17)22-23(18)13-15-6-2-1-3-7-15/h1-8,10,16H,9,11-14H2
• InChIKey: HPNWTFTZTPTKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2690222
• LogD (pH = 7.4): 2.2690222
• Log P: 2.2690222
• Molar Refractivity: 122.0733 cm^3
• Polarizability: 39.647736 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.22
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 5