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

• ChemBase ID: 331687
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(no1)c1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-2-24-16(12-14-8-10-20-11-9-14)22-25(19(24)26)13-17-21-18(23-27-17)15-6-4-3-5-7-15/h3-7,14,20H,2,8-13H2,1H3
• InChIKey: KXSRLAZBKFAZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.121533215
• LogD (pH = 7.4): 0.4198071
• Log P: 3.2336075
• Molar Refractivity: 112.6811 cm^3
• Polarizability: 39.122005 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: 1.19
• LOG S: -2.9
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6