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

• ChemBase ID: 357496
• Molecular Formular: C21H27FN6
• Molecular Mass: 382.4776832
• Monoisotopic Mass: 382.22812311
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccc(c2)C)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)ccc1F)Cn1cccn1
• InChI: InChI=1S/C21H27FN6/c1-3-28-20(15-27-10-4-9-23-27)24-25-21(28)17-7-11-26(12-8-17)14-18-13-16(2)5-6-19(18)22/h4-6,9-10,13,17H,3,7-8,11-12,14-15H2,1-2H3
• InChIKey: ROEFKBZIEMQOPD-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-[(2-fluoro-5-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluoro-5-methylphenyl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-fluoro-5-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17739278
• LogD (pH = 7.4): 1.9466081
• Log P: 2.6905947
• Molar Refractivity: 121.7545 cm^3
• Polarizability: 40.812283 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.37
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6