3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase ID: 862411
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c(ccn1CC=C(C)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC=C(C)C
• InChI: InChI=1S/C19H20N4O/c1-14(2)9-11-23-12-10-18(22-23)16-6-4-5-15(13-16)17-7-8-19(24-3)21-20-17/h4-10,12-13H,11H2,1-3H3
• InChIKey: JPFONPUEFJUBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC Traditional name: 3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)pyrazol-3-yl]phenyl}pyridazine
• Synonyms: 3-methoxy-6-{3-[1-(3-methyl-2-buten-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0677357
• LogD (pH = 7.4): 4.067846
• Log P: 4.0678473
• Molar Refractivity: 108.0911 cm^3
• Polarizability: 38.826443 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -4.92
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5