N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 365652
• Molecular Formular: C18H21F2N5O3
• Molecular Mass: 393.3878464
• Monoisotopic Mass: 393.161246
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H21F2N5O3/c19-18(20)28-15-3-1-2-13(8-15)10-22-16(26)12-25-17(27)9-14(11-23-25)24-6-4-21-5-7-24/h1-3,8-9,11,18,21H,4-7,10,12H2,(H,22,26)
• InChIKey: SBNKNTGQBSMTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-{[3-(difluoromethoxy)phenyl]methyl}-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[3-(difluoromethoxy)benzyl]-2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5704937
• LogD (pH = 7.4): -1.079896
• Log P: 0.4546749
• Molar Refractivity: 99.1954 cm^3
• Polarizability: 36.78493 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -2.39
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6