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

• ChemBase ID: 314754
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H29N5O2/c1-17-15-18(2)27(25-17)14-11-23-21(28)16-20-22(29)24-10-13-26(20)12-6-9-19-7-4-3-5-8-19/h3-9,15,20H,10-14,16H2,1-2H3,(H,23,28)(H,24,29)/b9-6+
• InChIKey: JYJDUWNDMDAXIB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4551677
• LogD (pH = 7.4): 1.1308511
• Log P: 1.1519483
• Molar Refractivity: 125.7356 cm^3
• Polarizability: 43.558384 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -3.38
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8