3-(2-methoxyphenyl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyridazine

• ChemBase ID: 590217
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: n1(nccc1)c1ccc(c2nnc(c3c(OC)cccc3)cc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H16N4O/c1-25-20-6-3-2-5-17(20)19-12-11-18(22-23-19)15-7-9-16(10-8-15)24-14-4-13-21-24/h2-14H,1H3
• InChIKey: XXWNGGUVGQXXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyridazine
• IUPAC Traditional name: 3-(2-methoxyphenyl)-6-[4-(pyrazol-1-yl)phenyl]pyridazine
• Synonyms: 3-(2-methoxyphenyl)-6-[4-(1H-pyrazol-1-yl)phenyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7699783
• LogD (pH = 7.4): 3.7701006
• Log P: 3.770102
• Molar Refractivity: 98.1177 cm^3
• Polarizability: 40.17871 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -3.74
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4