4-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(3-chlorophenyl)piperazin-2-one

• ChemBase ID: 863004
• Molecular Formular: C16H16Cl2N4O2
• Molecular Mass: 367.22984
• Monoisotopic Mass: 366.06503113
• SMILES: n1(C(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)C)ncc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C(n1ncc(c1)Cl)C
• InChI: InChI=1S/C16H16Cl2N4O2/c1-11(22-9-13(18)8-19-22)16(24)20-5-6-21(15(23)10-20)14-4-2-3-12(17)7-14/h2-4,7-9,11H,5-6,10H2,1H3
• InChIKey: VZCJAXLDZZWUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(3-chlorophenyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[2-(4-chloropyrazol-1-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9011672
• LogD (pH = 7.4): 1.9011785
• Log P: 1.9011786
• Molar Refractivity: 102.2739 cm^3
• Polarizability: 35.166363 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.21
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3