1-(2-chlorophenyl)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 586274
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H17ClN4O2/c18-12-3-1-2-4-15(12)22-8-7-21(10-16(22)23)17(24)14-9-13(19-20-14)11-5-6-11/h1-4,9,11H,5-8,10H2,(H,19,20)
• InChIKey: KUXGTEAXZJNJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6770735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6153444
• LogD (pH = 7.4): 1.6132271
• Log P: 1.6154608
• Molar Refractivity: 90.799 cm^3
• Polarizability: 34.063465 Å^3
• Polar Surface Area: 69.3 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: 0.82
• LOG S: -2.41
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3