1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 704153
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(on1)CC)c1ccccc1
• Canonical SMILES: CCc1onc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H24N6O2/c1-2-18-21-16(23-27-18)13-24-19(26)25(15-6-4-3-5-7-15)17(22-24)12-14-8-10-20-11-9-14/h3-7,14,20H,2,8-13H2,1H3
• InChIKey: HIJBWDVSRIIVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.014111029
• LogD (pH = 7.4): 0.52722937
• Log P: 3.3410296
• Molar Refractivity: 101.5503 cm^3
• Polarizability: 38.358894 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -3.26
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6