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

• ChemBase ID: 516002
• Molecular Formular: C21H27FN6
• Molecular Mass: 382.4776832
• Monoisotopic Mass: 382.22812311
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCc1cc(F)ccc1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1cccc(c1)F)Cn1cccn1
• InChI: InChI=1S/C21H27FN6/c1-2-28-20(16-27-11-4-10-23-27)24-25-21(28)18-8-13-26(14-9-18)12-7-17-5-3-6-19(22)15-17/h3-6,10-11,15,18H,2,7-9,12-14,16H2,1H3
• InChIKey: AHJLLJCIDCQRIF-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-(3-fluorophenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[2-(3-fluorophenyl)ethyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[2-(3-fluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42797276
• LogD (pH = 7.4): 1.3198653
• Log P: 2.4658346
• Molar Refractivity: 121.4683 cm^3
• Polarizability: 40.81579 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: 2.86
• LOG S: -3.42
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7