3-(propan-2-yloxy)-6-(1H-pyrazol-3-yl)pyridazine

• ChemBase ID: 436108
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c1(n[nH]cc1)c1nnc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(nn1)c1cc[nH]n1)C
• InChI: InChI=1S/C10H12N4O/c1-7(2)15-10-4-3-8(13-14-10)9-5-6-11-12-9/h3-7H,1-2H3,(H,11,12)
• InChIKey: STBSUKIJMNVXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)-6-(1H-pyrazol-3-yl)pyridazine
• IUPAC Traditional name: 3-isopropoxy-6-(1H-pyrazol-3-yl)pyridazine
• Synonyms: 3-isopropoxy-6-(1H-pyrazol-3-yl)pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.86

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.560063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.709069
• LogD (pH = 7.4): 1.7090822
• Log P: 1.7090827
• Molar Refractivity: 57.7881 cm^3
• Polarizability: 22.517189 Å^3
• Polar Surface Area: 63.69 Å^2