4-phenyl-3-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 524011
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(on2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)16-19-17(22-26-16)23-10-8-13(9-11-23)15-20-21-18(25)24(15)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,21,25)
• InChIKey: CVSMAQSRIKCKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4228902
• LogD (pH = 7.4): 3.4205756
• Log P: 3.4229207
• Molar Refractivity: 98.2689 cm^3
• Polarizability: 36.14442 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.16
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 4