2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 492942
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H19N5O2/c24-18(25)15-4-2-1-3-14(15)13-21-9-11-22(12-10-21)17-6-5-16-19-7-8-23(16)20-17/h1-8H,9-13H2,(H,24,25)
• InChIKey: AZRFPPQYUHPBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]benzoic acid
• Synonyms: 2-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2032208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14288113
• LogD (pH = 7.4): -0.258448
• Log P: -0.12721637
• Molar Refractivity: 106.4346 cm^3
• Polarizability: 35.454815 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.57
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4