8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 334489
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(c([nH]nc1C)C)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N5O/c1-9-11(10(2)16-15-9)7-17-5-6-18-4-3-14-13(19)12(18)8-17/h12H,3-8H2,1-2H3,(H,14,19)(H,15,16)
• InChIKey: JWVIJHFKTQAXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.868291
• LogD (pH = 7.4): -1.1558323
• Log P: -0.66797423
• Molar Refractivity: 74.6592 cm^3
• Polarizability: 28.203573 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -2.73
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2