8-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 790251
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C13H19N5O/c1-2-18-9-11(7-15-18)8-16-5-6-17-4-3-14-13(19)12(17)10-16/h2,7,9,12H,1,3-6,8,10H2,(H,14,19)
• InChIKey: CVVKJHOVOHZTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[(1-ethenylpyrazol-4-yl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(1-vinyl-1H-pyrazol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.52132
• LogD (pH = 7.4): -0.8250595
• Log P: -0.37055528
• Molar Refractivity: 83.8262 cm^3
• Polarizability: 28.188612 Å^3
• Polar Surface Area: 53.4 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: 0.46
• LOG S: -1.5
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3