3-{3-[1-(but-3-en-1-yl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

• ChemBase ID: 618270
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1c(ccn1CCC=C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: C=CCCn1ccc(n1)c1cccc(c1)c1ccc(nn1)OC
• InChI: InChI=1S/C18H18N4O/c1-3-4-11-22-12-10-17(21-22)15-7-5-6-14(13-15)16-8-9-18(23-2)20-19-16/h3,5-10,12-13H,1,4,11H2,2H3
• InChIKey: RBBAVXNRZFROOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(but-3-en-1-yl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine
• IUPAC Traditional name: 3-{3-[1-(but-3-en-1-yl)pyrazol-3-yl]phenyl}-6-methoxypyridazine
• Synonyms: 3-{3-[1-(3-buten-1-yl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7263918
• LogD (pH = 7.4): 3.7265108
• Log P: 3.7265122
• Molar Refractivity: 102.8906 cm^3
• Polarizability: 36.89559 Å^3
• Polar Surface Area: 52.83 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: 3.37
• LOG S: -4.31
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6