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

• ChemBase ID: 754387
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: n1(nc(nc1CCc1cc2c(OCO2)cc1)C(C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CC(c1nn(c(n1)CCc1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12(2)18-19-17(21(20-18)14-7-8-26(22,23)10-14)6-4-13-3-5-15-16(9-13)25-11-24-15/h3,5,9,12,14H,4,6-8,10-11H2,1-2H3
• InChIKey: IEHHFYOLRCFMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-isopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3378112
• LogD (pH = 7.4): 2.33826
• Log P: 2.3382657
• Molar Refractivity: 108.0428 cm^3
• Polarizability: 38.154125 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -3.2
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5