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

• ChemBase ID: 841215
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1noc(n1)C1CC1)C1CCCNC1
• InChI: InChI=1S/C15H22N6O2/c1-2-20-13(11-4-3-7-16-8-11)18-21(15(20)22)9-12-17-14(23-19-12)10-5-6-10/h10-11,16H,2-9H2,1H3
• InChIKey: WMGSIHDRBFIDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.171832
• LogD (pH = 7.4): 0.17064652
• Log P: 2.0598962
• Molar Refractivity: 84.5645 cm^3
• Polarizability: 31.789606 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.57
• LOG S: -1.49
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5