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

• ChemBase ID: 478400
• Molecular Formular: C15H20N8
• Molecular Mass: 312.3729
• Monoisotopic Mass: 312.18109268
• SMILES: c1(nn2c(c1)CNCC2)c1n(CCc2n(cnn2)CC)ccn1
• Canonical SMILES: CCn1cnnc1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H20N8/c1-2-21-11-18-19-14(21)3-6-22-7-5-17-15(22)13-9-12-10-16-4-8-23(12)20-13/h5,7,9,11,16H,2-4,6,8,10H2,1H3
• InChIKey: ALYDPAFAARYWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6222332
• LogD (pH = 7.4): -0.80832833
• Log P: -0.24002786
• Molar Refractivity: 110.1543 cm^3
• Polarizability: 33.131416 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.6
• LOG S: -0.41
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5