3-[3-cyclopentyl-5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 645848
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H25N3O3S/c1-13-7-8-16(17(11-13)25-2)19-20-18(14-5-3-4-6-14)21-22(19)15-9-10-26(23,24)12-15/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3
• InChIKey: YXPYSTXOVQYJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopentyl-5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-cyclopentyl-5-(2-methoxy-4-methylphenyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9418898
• LogD (pH = 7.4): 2.9419165
• Log P: 2.9419167
• Molar Refractivity: 122.5181 cm^3
• Polarizability: 40.024506 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -4.0
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4