N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 466403
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-12-5-7-13(8-6-12)15-10-14(22-25-15)11-19-18(24)17-21-20-16-4-2-3-9-23(16)17/h5-8,10H,2-4,9,11H2,1H3,(H,19,24)
• InChIKey: WEJQYCHLNDQGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6155642
• LogD (pH = 7.4): 1.6156323
• Log P: 1.6156361
• Molar Refractivity: 95.1023 cm^3
• Polarizability: 35.72607 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -2.96
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4