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

• ChemBase ID: 704477
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(22-15-4-6-16(7-5-15)24-11-3-8-20-24)14-25-19(27)12-17(13-21-25)23-9-1-2-10-23/h3-8,11-13H,1-2,9-10,14H2,(H,22,26)
• InChIKey: LOTNOPZNQCFNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[4-(pyrazol-1-yl)phenyl]acetamide
• Synonyms: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-[4-(1H-pyrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.00617
• LogD (pH = 7.4): 1.0062056
• Log P: 1.0062276
• Molar Refractivity: 104.8164 cm^3
• Polarizability: 38.39784 Å^3
• Polar Surface Area: 82.83 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: 0.98
• LOG S: -2.69
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5