2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide

• ChemBase ID: 819759
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)Nc1c(n2cccc2)cccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1ccccc1n1cccc1
• InChI: InChI=1S/C18H19N5O2/c1-21(2)14-11-18(25)23(19-12-14)13-17(24)20-15-7-3-4-8-16(15)22-9-5-6-10-22/h3-12H,13H2,1-2H3,(H,20,24)
• InChIKey: USTJPZZLZTWFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(pyrrol-1-yl)phenyl]acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[2-(1H-pyrrol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4761297
• LogD (pH = 7.4): 1.4761057
• Log P: 1.4761302
• Molar Refractivity: 108.6661 cm^3
• Polarizability: 36.341793 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.64
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5