1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

• ChemBase ID: 653268
• Molecular Formular: C16H19N7O2S
• Molecular Mass: 373.43276
• Monoisotopic Mass: 373.13209388
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCc2nc(no2)CSC)ccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1)c1nnc([nH]1)CC
• InChI: InChI=1S/C16H19N7O2S/c1-3-12-20-15(22-21-12)10-5-4-6-11(7-10)18-16(24)17-8-14-19-13(9-26-2)23-25-14/h4-7H,3,8-9H2,1-2H3,(H2,17,18,24)(H,20,21,22)
• InChIKey: UQCQCLZYFWERLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• IUPAC Traditional name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397973
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7143954
• LogD (pH = 7.4): 1.7151151
• Log P: 1.715505
• Molar Refractivity: 113.4949 cm^3
• Polarizability: 37.64546 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.73
• LOG S: -2.54
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 7