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

• ChemBase ID: 781906
• Molecular Formular: C11H18F2N4O
• Molecular Mass: 260.2836264
• Monoisotopic Mass: 260.14486766
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(F)F)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(F)F)C1CCCNC1
• InChI: InChI=1S/C11H18F2N4O/c1-2-16-10(8-4-3-5-14-6-8)15-17(11(16)18)7-9(12)13/h8-9,14H,2-7H2,1H3
• InChIKey: RRGVOTGKRVRLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-(2,2-difluoroethyl)-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 2-(2,2-difluoroethyl)-4-ethyl-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): -2.165494
• LogD (pH = 7.4): -0.91432476
• Log P: 0.97012275
• Molar Refractivity: 62.5456 cm^3
• Polarizability: 23.71525 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: -0.7
• LOG S: -1.81
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 3