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

• ChemBase ID: 360824
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-14-22-17(24-23-14)13-21-18(26)12-16-19(27)20-9-11-25(16)10-5-8-15-6-3-2-4-7-15/h2-8,16H,9-13H2,1H3,(H,20,27)(H,21,26)(H,22,23,24)/b8-5+
• InChIKey: ZNPJUUNDDNTUKC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045605
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19939359
• LogD (pH = 7.4): 0.7829831
• Log P: 0.8088904
• Molar Refractivity: 104.4275 cm^3
• Polarizability: 39.083855 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.7
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 7