({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase ID: 336795
• Molecular Formular: C19H24N4OS2
• Molecular Mass: 388.55006
• Monoisotopic Mass: 388.13915341
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(o1)Sc1nncn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H24N4OS2/c1-4-11-23(12-15-5-8-17(25-3)9-6-15)13-16-7-10-18(24-16)26-19-21-20-14-22(19)2/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: PQQLZZOKEULVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC Traditional name: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({[4-(methylsulfanyl)phenyl]methyl})propylamine
• Synonyms: N-[4-(methylthio)benzyl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5792067
• LogD (pH = 7.4): 3.349889
• Log P: 4.313955
• Molar Refractivity: 113.1141 cm^3
• Polarizability: 42.75949 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -4.25
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 9