2-methyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 704721
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2N(C(=O)CN(C2=O)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C)C
• InChI: InChI=1S/C16H23N5O3/c1-4-5-11-8-12(19(3)17-11)16(24)20-6-7-21-13(9-20)15(23)18(2)10-14(21)22/h8,13H,4-7,9-10H2,1-3H3
• InChIKey: YKNQYUGGTULMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-8-(2-methyl-5-propylpyrazole-3-carbonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyl-8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.391699
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9988228
• LogD (pH = 7.4): -0.99873495
• Log P: -0.9987338
• Molar Refractivity: 98.7378 cm^3
• Polarizability: 32.976532 Å^3
• Polar Surface Area: 78.75 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: 0.49
• LOG S: -2.05
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3