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

• ChemBase ID: 510935
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NCc2n(cnn2)CCC)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccccc1c1onc(n1)CC
• InChI: InChI=1S/C17H21N7O2/c1-3-9-24-11-19-22-15(24)10-18-17(25)20-13-8-6-5-7-12(13)16-21-14(4-2)23-26-16/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,20,25)
• InChIKey: PKNHTJXGDZBMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.087413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0043752
• LogD (pH = 7.4): 2.0044837
• Log P: 2.0044937
• Molar Refractivity: 110.7433 cm^3
• Polarizability: 36.34938 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.88
• LOG S: -4.25
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7