3-(4-methylpiperazin-1-yl)-6-[2-(methylsulfanyl)phenyl]pyridazine

• ChemBase ID: 504548
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: n1nc(c2c(SC)cccc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CSc1ccccc1c1ccc(nn1)N1CCN(CC1)C
• InChI: InChI=1S/C16H20N4S/c1-19-9-11-20(12-10-19)16-8-7-14(17-18-16)13-5-3-4-6-15(13)21-2/h3-8H,9-12H2,1-2H3
• InChIKey: TULATTSHYPRLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)-6-[2-(methylsulfanyl)phenyl]pyridazine
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)-6-[2-(methylsulfanyl)phenyl]pyridazine
• Synonyms: 3-(4-methylpiperazin-1-yl)-6-[2-(methylthio)phenyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1308043
• LogD (pH = 7.4): 2.705645
• Log P: 2.9867172
• Molar Refractivity: 92.0797 cm^3
• Polarizability: 35.56786 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.4
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3