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

• ChemBase ID: 820584
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H18N6O3/c18-15-13(10-4-2-1-3-5-10)14(20-21-15)17(26)22-6-7-23-11(9-22)16(25)19-8-12(23)24/h1-5,11H,6-9H2,(H,19,25)(H3,18,20,21)
• InChIKey: WGOQCHAEGPULBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.086105
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2491668
• LogD (pH = 7.4): -1.2492014
• Log P: -1.2491211
• Molar Refractivity: 93.6461 cm^3
• Polarizability: 35.953056 Å^3
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -3.02
• Polar Surface Area: 124.42 Å^2
• Rotatable Bonds: 2