3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide

• ChemBase ID: 587338
• Molecular Formular: C16H15N5O4S
• Molecular Mass: 373.3864
• Monoisotopic Mass: 373.08447499
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2c3n(cnn3)ccc2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C16H15N5O4S/c22-12-8-21(9-12)26(24,25)13-4-1-3-11(7-13)16(23)18-14-5-2-6-20-10-17-19-15(14)20/h1-7,10,12,22H,8-9H2,(H,18,23)
• InChIKey: LPBDVJJSHSMMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• IUPAC Traditional name: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• Synonyms: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.196346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8576947
• LogD (pH = 7.4): -0.8575629
• Log P: -0.8574944
• Molar Refractivity: 97.6309 cm^3
• Polarizability: 35.821396 Å^3
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.35
• LOG S: -2.93
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 3