8-(1-benzyl-1H-pyrazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 548227
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cn(nc1)Cc1ccccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16-9-19-17(25)15-12-21(6-7-23(15)16)18(26)14-8-20-22(11-14)10-13-4-2-1-3-5-13/h1-5,8,11,15H,6-7,9-10,12H2,(H,19,25)
• InChIKey: OBFOCAWBPUYEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzyl-1H-pyrazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(1-benzylpyrazole-4-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.694426
• LogD (pH = 7.4): -0.6945604
• Log P: -0.6944126
• Molar Refractivity: 104.7568 cm^3
• Polarizability: 35.247417 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.37
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3