3-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

• ChemBase ID: 461216
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(ccn1CCSCC)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: CCSCCn1ccc(n1)c1cccc(c1)c1ccc(nn1)OC
• InChI: InChI=1S/C18H20N4OS/c1-3-24-12-11-22-10-9-17(21-22)15-6-4-5-14(13-15)16-7-8-18(23-2)20-19-16/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: BNMPKTGIZNWFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[2-(ethylsulfanyl)ethyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine
• IUPAC Traditional name: 3-(3-{1-[2-(ethylsulfanyl)ethyl]pyrazol-3-yl}phenyl)-6-methoxypyridazine
• Synonyms: 3-(3-{1-[2-(ethylthio)ethyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7518811
• LogD (pH = 7.4): 3.7519987
• Log P: 3.7520003
• Molar Refractivity: 110.8966 cm^3
• Polarizability: 40.17318 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.68
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7