3-methoxy-6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridazine

• ChemBase ID: 422771
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(nn1)OC
• InChI: InChI=1S/C16H16N4O2/c1-21-14-5-3-12(4-6-14)10-20-11-13(9-17-20)15-7-8-16(22-2)19-18-15/h3-9,11H,10H2,1-2H3
• InChIKey: XUBPNJNQZVEJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyridazine
• IUPAC Traditional name: 3-methoxy-6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyridazine
• Synonyms: 3-methoxy-6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2402976
• LogD (pH = 7.4): 2.240327
• Log P: 2.2403274
• Molar Refractivity: 95.2845 cm^3
• Polarizability: 32.70327 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -2.7
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5