2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 691764
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-14-13(2)16(19-18-14)17(24)22-10-8-20(9-11-22)12-15(23)21-6-4-5-7-21/h3-12H2,1-2H3,(H,18,19)
• InChIKey: ZMCJNGSPBSTZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1808598
• LogD (pH = 7.4): 0.20406699
• Log P: 0.21206063
• Molar Refractivity: 94.0456 cm^3
• Polarizability: 35.067463 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.05
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4