3-benzyl-4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-2-one

• ChemBase ID: 485584
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-11-14(18)15(20-21(11)2)17(24)22-9-8-19-16(23)13(22)10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,19,23)
• InChIKey: VAAAQWXVSUVOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8368363
• LogD (pH = 7.4): 1.8368365
• Log P: 1.836837
• Molar Refractivity: 103.3631 cm^3
• Polarizability: 34.745953 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -3.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3