N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide

• ChemBase ID: 321035
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1c(N2CC(CNC(=O)C(=O)CCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCC(=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N4O3/c1-3-4-13(20)15(22)16-8-11-5-6-19(10-11)12-7-14(21)18(2)17-9-12/h7,9,11H,3-6,8,10H2,1-2H3,(H,16,22)
• InChIKey: WMLLCYXBBWKLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopentanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12426295
• LogD (pH = 7.4): 0.12426318
• Log P: 0.1242638
• Molar Refractivity: 84.0695 cm^3
• Polarizability: 31.071192 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.25
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6