4-ethyl-1-methyl-3-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 635774
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(o2)c2n[nH]cc2)nn(c1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-3-25-18(22-23(2)19(25)26)12-14-7-10-24(11-8-14)13-15-4-5-17(27-15)16-6-9-20-21-16/h4-6,9,14H,3,7-8,10-13H2,1-2H3,(H,20,21)
• InChIKey: JNCRZHWXCLDFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0926747
• LogD (pH = 7.4): 0.59972054
• Log P: 1.9615096
• Molar Refractivity: 103.3416 cm^3
• Polarizability: 40.202362 Å^3
• Polar Surface Area: 80.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.85
• Polar Surface Area: 84.88 Å^2
• Rotatable Bonds: 6