4-(2,4-difluorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 661720
• Molecular Formular: C14H13F2N5O
• Molecular Mass: 305.2827264
• Monoisotopic Mass: 305.1088165
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H13F2N5O/c1-7-10(8(2)18-17-7)6-13-19-20-14(22)21(13)12-4-3-9(15)5-11(12)16/h3-5H,6H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: KLFILUOXOXUPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.225164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0734153
• LogD (pH = 7.4): 2.070636
• Log P: 2.0766354
• Molar Refractivity: 76.4232 cm^3
• Polarizability: 27.610968 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.29
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3