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

• ChemBase ID: 691459
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: n1nc(c2cc(C(=O)O)ccc2)ccc1N1CCCCCC1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)14-7-5-6-13(12-14)15-8-9-16(19-18-15)20-10-3-1-2-4-11-20/h5-9,12H,1-4,10-11H2,(H,21,22)
• InChIKey: YZSFKHWIMSBQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.111746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9018124
• LogD (pH = 7.4): 0.2773016
• Log P: 2.9935076
• Molar Refractivity: 87.2699 cm^3
• Polarizability: 33.27515 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: 3.27
• LOG S: -4.16
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3