2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide

• ChemBase ID: 413973
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCCc1cc(F)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCCc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O2/c1-21(2)15-10-17(24)22(20-11-15)12-16(23)19-8-4-6-13-5-3-7-14(18)9-13/h3,5,7,9-11H,4,6,8,12H2,1-2H3,(H,19,23)
• InChIKey: ZZXLSUFFCDVTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(3-fluorophenyl)propyl]acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(3-fluorophenyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.097448
• LogD (pH = 7.4): 1.0974481
• Log P: 1.0974481
• Molar Refractivity: 91.5403 cm^3
• Polarizability: 33.597717 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -3.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7