methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 832196
• Molecular Formular: C21H21F3N4O5S3
• Molecular Mass: 562.6054496
• Monoisotopic Mass: 562.06261745
• SMILES: c1(S(=O)(=O)NCc2n(c(nn2)SCC2OCCC2)c2cc(C(F)(F)F)ccc2)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C21H21F3N4O5S3/c1-32-19(29)18-16(7-9-34-18)36(30,31)25-11-17-26-27-20(35-12-15-6-3-8-33-15)28(17)14-5-2-4-13(10-14)21(22,23)24/h2,4-5,7,9-10,15,25H,3,6,8,11-12H2,1H3
• InChIKey: QHERRWSXEUCOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)amino]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.698883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6686256
• LogD (pH = 7.4): 3.650072
• Log P: 3.6688826
• Molar Refractivity: 140.7958 cm^3
• Polarizability: 49.936707 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.12
• LOG S: -7.46
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 8