8-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 405064
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cn(nc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c18-13-1-3-14(4-2-13)23-10-12(7-20-23)9-21-5-6-22-15(11-21)17(25)19-8-16(22)24/h1-4,7,10,15H,5-6,8-9,11H2,(H,19,25)
• InChIKey: JNCWXPGHGKCWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 36.507545 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.063906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41947892
• LogD (pH = 7.4): 0.44940177
• Log P: 0.48652175
• Molar Refractivity: 94.0782 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.55