4-(2,4-difluorophenyl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 463678
• Molecular Formular: C14H16F2N4O
• Molecular Mass: 294.2998464
• Monoisotopic Mass: 294.12921759
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1c1ccc(cc1F)F
• InChI: InChI=1S/C14H16F2N4O/c1-19-6-4-9(5-7-19)13-17-18-14(21)20(13)12-3-2-10(15)8-11(12)16/h2-3,8-9H,4-7H2,1H3,(H,18,21)
• InChIKey: YZTYUJGDLCRHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-5-(1-methylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2,4-difluorophenyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.734602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93830174
• LogD (pH = 7.4): 0.7587394
• Log P: 1.794235
• Molar Refractivity: 73.999 cm^3
• Polarizability: 27.629662 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.25
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2