3-{3-[3-(6-phenylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol

• ChemBase ID: 510690
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: n1c(ccn1CCCO)c1cc(c2nnc(cc2)c2ccccc2)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c27-15-5-13-26-14-12-22(25-26)19-9-4-8-18(16-19)21-11-10-20(23-24-21)17-6-2-1-3-7-17/h1-4,6-12,14,16,27H,5,13,15H2
• InChIKey: OPLVLPKBKPVSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(6-phenylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{3-[3-(6-phenylpyridazin-3-yl)phenyl]pyrazol-1-yl}propan-1-ol
• Synonyms: 3-{3-[3-(6-phenyl-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6725235
• LogD (pH = 7.4): 3.6727455
• Log P: 3.6727483
• Molar Refractivity: 118.1181 cm^3
• Polarizability: 44.44747 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.57
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6