3-(2-methyl-1H-imidazol-1-yl)-6-[2-(propan-2-yloxy)phenyl]pyridazine

• ChemBase ID: 386621
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c(ncc1)C)c1nnc(c2c(OC(C)C)cccc2)cc1
• Canonical SMILES: CC(Oc1ccccc1c1ccc(nn1)n1ccnc1C)C
• InChI: InChI=1S/C17H18N4O/c1-12(2)22-16-7-5-4-6-14(16)15-8-9-17(20-19-15)21-11-10-18-13(21)3/h4-12H,1-3H3
• InChIKey: TWTRMJGRSQWABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-6-[2-(propan-2-yloxy)phenyl]pyridazine
• IUPAC Traditional name: 3-(2-isopropoxyphenyl)-6-(2-methylimidazol-1-yl)pyridazine
• Synonyms: 3-(2-isopropoxyphenyl)-6-(2-methyl-1H-imidazol-1-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9929624
• LogD (pH = 7.4): 2.805135
• Log P: 2.9052775
• Molar Refractivity: 96.8618 cm^3
• Polarizability: 33.898743 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: 1.93
• LOG S: -2.99
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4