8-(trimethyl-1H-pyrazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 860837
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(C(=O)N2CC3N(CC2)CCNC3=O)c(nn(c1C)C)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-12(10(2)17(3)16-9)14(21)19-7-6-18-5-4-15-13(20)11(18)8-19/h11H,4-8H2,1-3H3,(H,15,20)
• InChIKey: RSAQUUMNEFPYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trimethyl-1H-pyrazole-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(trimethylpyrazole-4-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2390555
• LogD (pH = 7.4): -1.1883882
• Log P: -1.1877025
• Molar Refractivity: 90.2043 cm^3
• Polarizability: 29.488861 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -2.51
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 1