N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 518929
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-18(17-22-21-16-6-2-4-8-24(16)17)20-13-15(14-5-1-3-7-19-14)23-9-11-26-12-10-23/h1,3,5,7,15H,2,4,6,8-13H2,(H,20,25)
• InChIKey: IXPZYRIAPVVDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.788614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09467408
• LogD (pH = 7.4): -0.03593424
• Log P: -0.035129257
• Molar Refractivity: 98.2874 cm^3
• Polarizability: 36.85678 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.62
• LOG S: -1.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5