N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 761472
• Molecular Formular: C16H16F2N4O2
• Molecular Mass: 334.3206464
• Monoisotopic Mass: 334.12413221
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc(ccc1F)F
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1cc(F)ccc1F
• InChI: InChI=1S/C16H16F2N4O2/c17-11-3-4-13(18)14(7-11)20-15(23)10-22-16(24)8-12(9-19-22)21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10H2,(H,20,23)
• InChIKey: MQYDPWAPPDFEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-(2,5-difluorophenyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.100599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2058119
• LogD (pH = 7.4): 1.2057295
• Log P: 1.2058129
• Molar Refractivity: 86.8875 cm^3
• Polarizability: 30.810362 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.58
• LOG S: -2.13
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4