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

• ChemBase ID: 627272
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N(Cc2nnc(o2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H21N7O2/c1-4-14-21-22-15(26-14)10-24(5-2)17(25)19-13-8-6-12(7-9-13)16-18-11(3)20-23-16/h6-9H,4-5,10H2,1-3H3,(H,19,25)(H,18,20,23)
• InChIKey: MLZKZLWKVKRNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35167906
• LogD (pH = 7.4): 0.3528869
• Log P: 0.3531639
• Molar Refractivity: 110.7858 cm^3
• Polarizability: 36.33552 Å^3
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.27
• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 6