3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 369705
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(24-17(23-12)13-5-3-2-4-6-13)19(27)25-8-7-21-18(26)15(25)9-14-10-20-11-22-14/h2-6,10-11,15H,7-9H2,1H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: CJGYZFKPVGHADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-(1H-imidazol-4-ylmethyl)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.543139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16581257
• LogD (pH = 7.4): 0.5719807
• Log P: 0.62258595
• Molar Refractivity: 110.0883 cm^3
• Polarizability: 38.121716 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.82
• LOG S: -2.47
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4