1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 543522
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c3n(nc2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H18N4O3S/c1-22(20,21)18-8-4-6-13(18)14(19)15-9-11-10-16-17-7-3-2-5-12(11)17/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,15,19)
• InChIKey: XDFLKAPLVRJQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide
• Synonyms: 1-(methylsulfonyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.570633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32107368
• LogD (pH = 7.4): -0.32101732
• Log P: -0.32101658
• Molar Refractivity: 92.4826 cm^3
• Polarizability: 32.66775 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.75
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3