3-(2-hydroxyethyl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one

• ChemBase ID: 689615
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C14H16N4O3/c19-9-5-11-13(20)15-7-8-17(11)14(21)12-3-1-2-10-4-6-16-18(10)12/h1-4,6,11,19H,5,7-9H2,(H,15,20)
• InChIKey: NMDZGJGCYFKGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one
• Synonyms: 3-(2-hydroxyethyl)-4-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.973872
• LogD (pH = 7.4): -0.97381854
• Log P: -0.97381765
• Molar Refractivity: 86.4647 cm^3
• Polarizability: 28.983793 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.61
• LOG S: -0.38
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 3