3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase ID: 640910
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1nc(c2c(cc(cc2)F)OCCCC)ccc1N1CCN(CC1)C
• Canonical SMILES: CCCCOc1cc(F)ccc1c1ccc(nn1)N1CCN(CC1)C
• InChI: InChI=1S/C19H25FN4O/c1-3-4-13-25-18-14-15(20)5-6-16(18)17-7-8-19(22-21-17)24-11-9-23(2)10-12-24/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: ZNESSLAPIJLPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine
• Synonyms: 3-(2-butoxy-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8159422
• LogD (pH = 7.4): 3.3884933
• Log P: 3.6674297
• Molar Refractivity: 99.874 cm^3
• Polarizability: 38.32893 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.19
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6