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

• ChemBase ID: 383893
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2[nH]c(nc2C)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-18-21-14(2)17(22-18)13-25-11-9-15(10-12-25)19-23-24-20(27)26(19)16-7-5-4-6-8-16/h4-8,15H,3,9-13H2,1-2H3,(H,21,22)(H,24,27)
• InChIKey: UYCXROCHYKAZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.668613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79828054
• LogD (pH = 7.4): 1.3973786
• Log P: 2.126539
• Molar Refractivity: 104.6702 cm^3
• Polarizability: 39.962433 Å^3
• Polar Surface Area: 76.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.21
• Polar Surface Area: 82.6 Å^2