1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazine

• ChemBase ID: 646570
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1n2c(ncc2)ccc1N1CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C20H23N5O/c1-26-18-6-4-17(5-7-18)3-2-11-23-13-15-24(16-14-23)20-9-8-19-21-10-12-25(19)22-20/h2-10,12H,11,13-16H2,1H3/b3-2+
• InChIKey: UBJPSTZJQICNFR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{imidazo[1,2-b]pyridazin-6-yl}-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazine
• Synonyms: 6-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.04
• LOG S: -2.48
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 115.9602 cm^3
• Polarizability: 39.158134 Å^3
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7889638
• LogD (pH = 7.4): 3.2168698
• Log P: 3.379311