6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperazine-2-carboxamide

• ChemBase ID: 678845
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1NC(=O)CNC1
• Canonical SMILES: O=C(C1CNCC(=O)N1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c23-15-11-18-10-14(20-15)17(25)19-8-9-22-16(24)7-6-13(21-22)12-4-2-1-3-5-12/h1-7,14,18H,8-11H2,(H,19,25)(H,20,23)
• InChIKey: MJAAMAZLRWAXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperazine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazine-2-carboxamide
• Synonyms: 6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]piperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.737911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8484777
• LogD (pH = 7.4): -0.9875429
• Log P: -0.9509799
• Molar Refractivity: 91.7078 cm^3
• Polarizability: 34.79266 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.32
• LOG S: -1.87
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5