N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 792714
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CC1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H29N5O3/c1-16-18(15-25-26(16)2)14-24-21(28)13-19-22(29)23-10-12-27(19)11-6-8-17-7-4-5-9-20(17)30-3/h4-9,15,19H,10-14H2,1-3H3,(H,23,29)(H,24,28)/b8-6+
• InChIKey: JVAAMDHXVFCVMO-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.718506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34592375
• LogD (pH = 7.4): 0.776177
• Log P: 0.7856591
• Molar Refractivity: 128.1309 cm^3
• Polarizability: 44.240173 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.79
• LOG S: -2.71
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7