1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase ID: 320376
• Molecular Formular: C25H25N7OS
• Molecular Mass: 471.5773
• Monoisotopic Mass: 471.18412946
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C25H25N7OS/c33-24(31-16-14-30(15-17-31)13-5-8-20-6-2-1-3-7-20)19-34-23-11-10-22-27-28-25(32(22)29-23)21-9-4-12-26-18-21/h1-12,18H,13-17,19H2/b8-5+
• InChIKey: LYBMSBBBAGLAQO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• Synonyms: 6-[(2-oxo-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)thio]-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -4.81
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0

JChem

• Molar Refractivity: 158.836 cm^3
• Polarizability: 51.962658 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 18.76374
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.917582
• LogD (pH = 7.4): 2.6837425
• Log P: 2.7108607