N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide

• ChemBase ID: 360143
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1=C(CCC(=O)N(Cc2cc3c(nccc3)cc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H20N4O2/c1-22(18(24)9-6-15-5-8-17(23)21-20-15)12-13-4-7-16-14(11-13)3-2-10-19-16/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,21,23)
• InChIKey: QEKCFFNTJQSVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-(quinolin-6-ylmethyl)propanamide
• Synonyms: N-methyl-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-N-(6-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8886829
• LogD (pH = 7.4): 0.924608
• Log P: 0.92510045
• Molar Refractivity: 90.4102 cm^3
• Polarizability: 35.925327 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -4.03
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5