N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 341256
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)ccc(=O)n1C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H24N4O3/c1-20-15(22)9-8-14(19-20)17(24)18-12-10-16(23)21(11-12)13-6-4-2-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,18,24)
• InChIKey: XEUGKEYSOAVWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.018707 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.6846485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7905928
• LogD (pH = 7.4): 0.79059273
• Log P: 0.7905929
• Molar Refractivity: 89.5639 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.89