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

• ChemBase ID: 781373
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-16-18(15-25(2)24-16)14-23-20(27)13-19-21(28)22-10-12-26(19)11-6-9-17-7-4-3-5-8-17/h3-9,15,19H,10-14H2,1-2H3,(H,22,28)(H,23,27)/b9-6+
• InChIKey: OQKMOSLRLMLHCM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2110233
• LogD (pH = 7.4): 0.855815
• Log P: 0.8751392
• Molar Refractivity: 121.1095 cm^3
• Polarizability: 41.71259 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -2.7
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7