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

• ChemBase ID: 832915
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2nnc(c3cc(OC(C)C)ccc3)cc2)n(ccn1)C
• Canonical SMILES: CC(Oc1cccc(c1)c1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C17H18N4O/c1-12(2)22-14-6-4-5-13(11-14)15-7-8-16(20-19-15)17-18-9-10-21(17)3/h4-12H,1-3H3
• InChIKey: OEKPMNLHNHYUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9391384
• LogD (pH = 7.4): 2.9404013
• Log P: 2.9404175
• Molar Refractivity: 96.7403 cm^3
• Polarizability: 34.58898 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: 1.89
• LOG S: -2.96
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4