1-[(2,4-difluorophenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase ID: 370581
• Molecular Formular: C17H17F2N5
• Molecular Mass: 329.3471864
• Monoisotopic Mass: 329.14520201
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C17H17F2N5/c18-14-2-1-13(15(19)11-14)12-22-7-9-23(10-8-22)17-4-3-16-20-5-6-24(16)21-17/h1-6,11H,7-10,12H2
• InChIKey: HDMIXRFRBIDTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• Synonyms: 6-[4-(2,4-difluorobenzyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.470541
• LogD (pH = 7.4): 3.1898463
• Log P: 3.2124705
• Molar Refractivity: 99.6112 cm^3
• Polarizability: 32.486584 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -1.91
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3