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

• ChemBase ID: 374480
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1(c(nn(c1=O)CCn1cccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1cccc1)C1CCCNC1
• InChI: InChI=1S/C15H23N5O/c1-2-19-14(13-6-5-7-16-12-13)17-20(15(19)21)11-10-18-8-3-4-9-18/h3-4,8-9,13,16H,2,5-7,10-12H2,1H3
• InChIKey: FXUGARYVSKVLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5265486
• LogD (pH = 7.4): -0.27537945
• Log P: 1.609068
• Molar Refractivity: 81.7297 cm^3
• Polarizability: 31.437256 Å^3
• Polar Surface Area: 52.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.09
• LOG S: -2.54
• Polar Surface Area: 56.78 Å^2
• Rotatable Bonds: 5