1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 588388
• Molecular Formular: C19H23FN6
• Molecular Mass: 354.4245232
• Monoisotopic Mass: 354.19682299
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(c3nnc[nH]3)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1nnc[nH]1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23FN6/c1-13-8-14(2)26(24-13)18-6-5-17(20)9-16(18)11-25-7-3-4-15(10-25)19-21-12-22-23-19/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: YPWJNSNERJBXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.854297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87291116
• LogD (pH = 7.4): 0.868864
• Log P: 1.9438472
• Molar Refractivity: 102.1739 cm^3
• Polarizability: 37.87833 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.71
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4