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

• ChemBase ID: 330491
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc(oc2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)19-21-16(13-27-19)12-24-10-8-15(9-11-24)18-22-23-20(26)25(18)17-6-4-3-5-7-17/h3-7,13-15H,8-12H2,1-2H3,(H,23,26)
• InChIKey: HDCGQLAIPLFNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1820673
• LogD (pH = 7.4): 2.6907656
• Log P: 2.922825
• Molar Refractivity: 102.0081 cm^3
• Polarizability: 39.21084 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.59
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 5