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

• ChemBase ID: 340801
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12n(ccc(C(=O)N3CC(NCC3)c3ccccc3)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17(14-6-8-22-12-19-20-16(22)10-14)21-9-7-18-15(11-21)13-4-2-1-3-5-13/h1-6,8,10,12,15,18H,7,9,11H2
• InChIKey: MKPKAJGNGRDEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3611488
• LogD (pH = 7.4): 0.12903184
• Log P: 0.34540203
• Molar Refractivity: 90.0626 cm^3
• Polarizability: 32.99801 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.7
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2