2-[6-(pyrrolidin-1-yl)pyridazin-3-yl]benzoic acid

• ChemBase ID: 509257
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: n1nc(c2c(C(=O)O)cccc2)ccc1N1CCCC1
• Canonical SMILES: OC(=O)c1ccccc1c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)12-6-2-1-5-11(12)13-7-8-14(17-16-13)18-9-3-4-10-18/h1-2,5-8H,3-4,9-10H2,(H,19,20)
• InChIKey: ILEPOJKFWRSWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(pyrrolidin-1-yl)pyridazin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[6-(pyrrolidin-1-yl)pyridazin-3-yl]benzoic acid
• Synonyms: 2-(6-pyrrolidin-1-ylpyridazin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.014731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45366338
• LogD (pH = 7.4): -0.8358647
• Log P: 1.887953
• Molar Refractivity: 78.0679 cm^3
• Polarizability: 29.595106 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.28
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3