4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase ID: 411989
• Molecular Formular: C16H23F3N6
• Molecular Mass: 356.3892296
• Monoisotopic Mass: 356.19362943
• SMILES: c1(n(c(nn1)C1CCN(CCC(F)(F)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C16H23F3N6/c1-2-25-14(12-24-8-3-7-20-24)21-22-15(25)13-4-9-23(10-5-13)11-6-16(17,18)19/h3,7-8,13H,2,4-6,9-12H2,1H3
• InChIKey: RRKNDZGDOOGYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2002269
• LogD (pH = 7.4): 0.5621361
• Log P: 1.1956185
• Molar Refractivity: 101.7862 cm^3
• Polarizability: 32.792866 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.53
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7