2-(naphthalen-2-yloxy)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

• ChemBase ID: 747894
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N4O2/c1-14(26-17-10-9-15-6-2-3-7-16(15)12-17)20(25)21-13-19-23-22-18-8-4-5-11-24(18)19/h2-3,6-7,9-10,12,14H,4-5,8,11,13H2,1H3,(H,21,25)
• InChIKey: CCMHQKPAMQMHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC Traditional name: 2-(naphthalen-2-yloxy)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• Synonyms: 2-(2-naphthyloxy)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.742745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.00518
• LogD (pH = 7.4): 2.005556
• Log P: 2.0055625
• Molar Refractivity: 100.2131 cm^3
• Polarizability: 39.08492 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.15
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5