N-ethyl-2-{4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase ID: 647278
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C17H29N5O2/c1-5-15-13(3)19-22(14(15)4)12-17(24)21-9-7-20(8-10-21)11-16(23)18-6-2/h5-12H2,1-4H3,(H,18,23)
• InChIKey: JYOYVIBKCWRBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.24
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.87

JChem

• Molar Refractivity: 105.6472 cm^3
• Polarizability: 35.91337 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.398576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43726897
• LogD (pH = 7.4): -0.09947039
• Log P: -0.09293546