1-[(2S)-1-methoxypropan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 785322
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(c2n(ccn2)[C@H](COC)C)nn2c(c1)CNCC2
• Canonical SMILES: COC[C@@H](n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C13H19N5O/c1-10(9-19-2)17-5-4-15-13(17)12-7-11-8-14-3-6-18(11)16-12/h4-5,7,10,14H,3,6,8-9H2,1-2H3/t10-/m0/s1
• InChIKey: SQMZROXGAGPRMD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-methoxypropan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(2S)-1-methoxypropan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(1R)-2-methoxy-1-methylethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7808335
• LogD (pH = 7.4): 0.025229411
• Log P: 0.593357
• Molar Refractivity: 94.1613 cm^3
• Polarizability: 28.444195 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.25
• LOG S: -0.34
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4