3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase ID: 725905
• Molecular Formular: C13H14N8O2
• Molecular Mass: 314.30266
• Monoisotopic Mass: 314.12397173
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H14N8O2/c1-8-16-12(19-21(8)2)18-13(22)15-7-10-17-11(20-23-10)9-4-3-5-14-6-9/h3-6H,7H2,1-2H3,(H2,15,18,19,22)
• InChIKey: XQOZGVJAORGCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.677792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5887345
• LogD (pH = 7.4): 0.5944157
• Log P: 0.5945111
• Molar Refractivity: 104.7685 cm^3
• Polarizability: 30.002867 Å^3
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.2
• LOG S: -2.63
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 4