N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 493343
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12n(ccc(c1)C(=O)NCC[C@H]1NCCC1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C13H17N5O/c19-13(15-6-3-11-2-1-5-14-11)10-4-7-18-9-16-17-12(18)8-10/h4,7-9,11,14H,1-3,5-6H2,(H,15,19)/t11-/m0/s1
• InChIKey: WUMVNNLGZZJCKH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-{2-[(2S)-pyrrolidin-2-yl]ethyl}[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2064342
• LogD (pH = 7.4): -4.1125684
• Log P: -0.965465
• Molar Refractivity: 74.9287 cm^3
• Polarizability: 27.105804 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.17
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4