3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 751481
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1(nc(nc1COc1c(nc(cc1)C)CC)C1CC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nc(nn1C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C18H24N4O3S/c1-3-15-16(7-4-12(2)19-15)25-10-17-20-18(13-5-6-13)21-22(17)14-8-9-26(23,24)11-14/h4,7,13-14H,3,5-6,8-11H2,1-2H3
• InChIKey: GZIOZZTVHIYLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(3-cyclopropyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[3-cyclopropyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-5-yl]methoxy}-2-ethyl-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.63753235
• LogD (pH = 7.4): 1.2416003
• Log P: 1.259174
• Molar Refractivity: 108.7659 cm^3
• Polarizability: 38.41565 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.52
• LOG S: -2.39
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 6