5-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 704068
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C/C=C/c1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21FN4O/c1-21-18(24)13-17(14-20-21)23-11-9-22(10-12-23)8-2-3-15-4-6-16(19)7-5-15/h2-7,13-14H,8-12H2,1H3/b3-2+
• InChIKey: DJFYUWMWEHPBOM-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.030085308
• LogD (pH = 7.4): 1.5922931
• Log P: 1.9265367
• Molar Refractivity: 95.7495 cm^3
• Polarizability: 34.815296 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.15
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4