N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 582362
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: c1(ncnn1CC)C(NC(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H23N7O/c1-3-21-15(17-10-18-21)11(2)19-14(23)5-4-12-8-13-9-16-6-7-22(13)20-12/h8,10-11,16H,3-7,9H2,1-2H3,(H,19,23)
• InChIKey: FRJBRJCHRYLNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.830038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5669227
• LogD (pH = 7.4): -0.8930661
• Log P: -0.45455056
• Molar Refractivity: 109.5812 cm^3
• Polarizability: 32.944553 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.64
• LOG S: -1.42
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6