N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide

• ChemBase ID: 328768
• Molecular Formular: C24H23N7O2S
• Molecular Mass: 473.55012
• Monoisotopic Mass: 473.16339401
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1cnccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C24H23N7O2S/c32-21-10-8-19(26-21)15-30(14-17-5-2-1-3-6-17)23(33)16-34-22-11-9-20-27-28-24(31(20)29-22)18-7-4-12-25-13-18/h1-7,9,11-13,19H,8,10,14-16H2,(H,26,32)/t19-/m0/s1
• InChIKey: SMGNEAWDDWPKPG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
• Synonyms: N-benzyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-2-{[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5536661
• LogD (pH = 7.4): 1.5623462
• Log P: 1.5624583
• Molar Refractivity: 152.4264 cm^3
• Polarizability: 49.97388 Å^3
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.6
• LOG S: -3.42
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 8