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

• ChemBase ID: 470272
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(nc(no1)CC)c1c(NC(=O)NCCn2nc(nc2C)C)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-15-21-16(26-23-15)13-7-5-6-8-14(13)20-17(25)18-9-10-24-12(3)19-11(2)22-24/h5-8H,4,9-10H2,1-3H3,(H2,18,20,25)
• InChIKey: JWDNYGCWSMXPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.117521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.51986
• LogD (pH = 7.4): 2.5207705
• Log P: 2.5207903
• Molar Refractivity: 120.695 cm^3
• Polarizability: 36.266624 Å^3
• Polar Surface Area: 110.76 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: 2.24
• LOG S: -3.7
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6