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

• ChemBase ID: 503748
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(nc(n(n1)CC)CN(C1CS(=O)(=O)CC1)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-23-17(13-22(2)16-9-12-26(24,25)14-16)20-18(21-23)19(10-11-19)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: MOYYODIJDDEPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8964623
• LogD (pH = 7.4): 1.940987
• Log P: 1.9415853
• Molar Refractivity: 124.4188 cm^3
• Polarizability: 40.187214 Å^3
• Polar Surface Area: 68.09 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: 1.25
• LOG S: -1.99
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6