1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 746609
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H19N7O/c24-16(14-11-18-23-4-2-1-3-15(14)23)21-8-5-20(6-9-21)7-10-22-13-17-12-19-22/h1-4,11-13H,5-10H2
• InChIKey: HSBAGMYDHTWQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7579841
• LogD (pH = 7.4): 0.15009436
• Log P: 0.19135629
• Molar Refractivity: 113.0663 cm^3
• Polarizability: 34.090935 Å^3
• Polar Surface Area: 71.56 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: -0.96
• LOG S: -2.06
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 4