3-{1-[2-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 488922
• Molecular Formular: C14H11F2N5O3
• Molecular Mass: 335.2656464
• Monoisotopic Mass: 335.08299568
• SMILES: c1(n(C(c2[nH]c(=O)[nH]n2)C)ccn1)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1cccc2c1OC(O2)(F)F)C
• InChI: InChI=1S/C14H11F2N5O3/c1-7(11-18-13(22)20-19-11)21-6-5-17-12(21)8-3-2-4-9-10(8)24-14(15,16)23-9/h2-7H,1H3,(H2,18,19,20,22)
• InChIKey: JPVVQFUCGQMOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.865953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4673865
• LogD (pH = 7.4): 2.7040641
• Log P: 2.8294349
• Molar Refractivity: 83.9483 cm^3
• Polarizability: 29.2587 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -2.84
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 3