3-propyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}morpholine-4-carboxamide

• ChemBase ID: 368651
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12n(cnn2)cccc1NC(=O)N1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C14H19N5O2/c1-2-4-11-9-21-8-7-19(11)14(20)16-12-5-3-6-18-10-15-17-13(12)18/h3,5-6,10-11H,2,4,7-9H2,1H3,(H,16,20)
• InChIKey: SDZVDZBITWPUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}morpholine-4-carboxamide
• IUPAC Traditional name: 3-propyl-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}morpholine-4-carboxamide
• Synonyms: 3-propyl-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylmorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.972551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31558114
• LogD (pH = 7.4): 0.31566748
• Log P: 0.31578037
• Molar Refractivity: 82.104 cm^3
• Polarizability: 29.480944 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.64