5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1-propyl-1H-pyrazole

• ChemBase ID: 578246
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C15H25N5O/c1-3-6-20-14(4-5-16-20)15(21)19-10-9-18-8-7-17(2)11-13(18)12-19/h4-5,13H,3,6-12H2,1-2H3
• InChIKey: ZGOVUSINCRCLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1-propyl-1H-pyrazole
• IUPAC Traditional name: 5-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1-propylpyrazole
• Synonyms: 2-methyl-8-[(1-propyl-1H-pyrazol-5-yl)carbonyl]octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0832198
• LogD (pH = 7.4): -0.33964583
• Log P: 0.252436
• Molar Refractivity: 94.7537 cm^3
• Polarizability: 31.753654 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.26
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3