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

• ChemBase ID: 619760
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1nnc2n1CCCC2)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(13-7-9-14(23-3)10-8-13)20(2)17(22)16-19-18-15-6-4-5-11-21(15)16/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: URBVHRFVRDSTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5714813
• LogD (pH = 7.4): 1.5715499
• Log P: 1.5715507
• Molar Refractivity: 89.9063 cm^3
• Polarizability: 33.234562 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.99
• LOG S: -3.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3