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

• ChemBase ID: 548186
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cn(nc1)CC=C)CC2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C14H19N5O2/c1-2-3-18-9-11(6-16-18)8-17-4-5-19-12(10-17)14(21)15-7-13(19)20/h2,6,9,12H,1,3-5,7-8,10H2,(H,15,21)
• InChIKey: KUPAGEYBUBMXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1175165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9368713
• LogD (pH = 7.4): -1.0801083
• Log P: -1.0442315
• Molar Refractivity: 88.9778 cm^3
• Polarizability: 29.670359 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.57
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4