2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase ID: 423284
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H24N6O3/c26-17(20-9-8-16-22-19(28)24-23-16)13-15-18(27)21-10-12-25(15)11-4-7-14-5-2-1-3-6-14/h1-7,15H,8-13H2,(H,20,26)(H,21,27)(H2,22,23,24,28)/b7-4+
• InChIKey: BPHDXDRYBBTHSO-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.556306
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.7241909
• LogD (pH = 7.4): -0.07820391
• Log P: -0.0300808
• Molar Refractivity: 104.3079 cm^3
• Polarizability: 39.695366 Å^3
• Polar Surface Area: 114.93 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.48
• LOG S: -2.05
• Polar Surface Area: 122.98 Å^2
• Rotatable Bonds: 8