2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase ID: 391894
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-23(17-22-25(33)27-13-15-29(22)18-19-7-3-1-4-8-19)26-14-16-30-24(32)12-11-21(28-30)20-9-5-2-6-10-20/h1-12,22H,13-18H2,(H,26,31)(H,27,33)
• InChIKey: PIPCSZRTQVLCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9649515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24024405
• LogD (pH = 7.4): 1.3263599
• Log P: 1.3935539
• Molar Refractivity: 126.3145 cm^3
• Polarizability: 48.0312 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.24
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8