4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase ID: 549471
• Molecular Formular: C17H19F2N7
• Molecular Mass: 359.3764664
• Monoisotopic Mass: 359.16700008
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1[nH]nnc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnn[nH]1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N7/c1-25-6-4-11(5-7-25)8-16-21-17(14-10-20-24-22-14)26(23-16)15-3-2-12(18)9-13(15)19/h2-3,9-11H,4-8H2,1H3,(H,20,22,24)
• InChIKey: SHJCWRSIANARJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[1-(2,4-difluorophenyl)-5-(3H-1,2,3-triazol-4-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[1-(2,4-difluorophenyl)-5-(1H-1,2,3-triazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8666234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55816597
• LogD (pH = 7.4): 0.6099988
• Log P: 0.7109743
• Molar Refractivity: 105.9759 cm^3
• Polarizability: 35.71096 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -3.41
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4