ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate

• ChemBase ID: 330873
• Molecular Formular: C20H24N6O3S
• Molecular Mass: 428.50796
• Monoisotopic Mass: 428.16305966
• SMILES: n12c(nnc1ccc(n2)SCC(=O)NC(CC(=O)OCC)C(C)C)c1cnccc1
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C20H24N6O3S/c1-4-29-19(28)10-15(13(2)3)22-17(27)12-30-18-8-7-16-23-24-20(26(16)25-18)14-6-5-9-21-11-14/h5-9,11,13,15H,4,10,12H2,1-3H3,(H,22,27)
• InChIKey: WBPBYCLGOLKDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate
• IUPAC Traditional name: ethyl 4-methyl-3-(2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamido)pentanoate
• Synonyms: ethyl 4-methyl-3-[({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)amino]pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830839
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8186525
• LogD (pH = 7.4): 1.8273325
• Log P: 1.8274447
• Molar Refractivity: 136.6741 cm^3
• Polarizability: 44.3715 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.2
• LOG S: -6.08
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 7