4-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 632494
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: n1(c(nn(c1=O)Cc1c(ccc(c1)F)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cc(F)ccc1C)C1CCCNC1
• InChI: InChI=1S/C17H23FN4O/c1-3-21-16(13-5-4-8-19-10-13)20-22(17(21)23)11-14-9-15(18)7-6-12(14)2/h6-7,9,13,19H,3-5,8,10-11H2,1-2H3
• InChIKey: QDMZBQPSXNMOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-[(5-fluoro-2-methylphenyl)methyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-(5-fluoro-2-methylbenzyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2512332
• LogD (pH = 7.4): 0.99993604
• Log P: 2.8843834
• Molar Refractivity: 87.8554 cm^3
• Polarizability: 33.317707 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.42
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 4