1-{[3-(difluoromethoxy)phenyl]methyl}-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 820418
• Molecular Formular: C13H15F2N5O2
• Molecular Mass: 311.2873064
• Monoisotopic Mass: 311.11938119
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C13H15F2N5O2/c1-8-17-12(19-20(8)2)18-13(21)16-7-9-4-3-5-10(6-9)22-11(14)15/h3-6,11H,7H2,1-2H3,(H2,16,18,19,21)
• InChIKey: IERQGEWZMXBOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1378374
• LogD (pH = 7.4): 2.1378164
• Log P: 2.137838
• Molar Refractivity: 88.0433 cm^3
• Polarizability: 27.55994 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.28
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4