3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide

• ChemBase ID: 410672
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c12n(cnn2)cccc1NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17N7O/c23-14(18-13-2-1-6-21-10-17-19-15(13)21)4-3-11-8-12-9-16-5-7-22(12)20-11/h1-2,6,8,10,16H,3-5,7,9H2,(H,18,23)
• InChIKey: HYCDSJDLYAHENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}propanamide
• Synonyms: 3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1882136
• LogD (pH = 7.4): -1.5142312
• Log P: -1.0756824
• Molar Refractivity: 99.9746 cm^3
• Polarizability: 31.80287 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -1.78
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 4