1-(2-methoxybenzoyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperazine

• ChemBase ID: 453624
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12n(ccc(C(=O)N3CCN(C(=O)c4c(OC)cccc4)CC3)c1)cnn2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C19H19N5O3/c1-27-16-5-3-2-4-15(16)19(26)23-10-8-22(9-11-23)18(25)14-6-7-24-13-20-21-17(24)12-14/h2-7,12-13H,8-11H2,1H3
• InChIKey: KVJLQHDJYPJEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperazine
• Synonyms: 7-{[4-(2-methoxybenzoyl)piperazin-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1326725
• LogD (pH = 7.4): -0.13239625
• Log P: -0.13239272
• Molar Refractivity: 102.4794 cm^3
• Polarizability: 36.875683 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -0.82
• LOG S: -2.47