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

• ChemBase ID: 727954
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CC(O)COCc1ccccc1
• Canonical SMILES: OC(Cn1ccnc1c1nn2c(c1)CNCC2)COCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-17(14-26-13-15-4-2-1-3-5-15)12-23-8-7-21-19(23)18-10-16-11-20-6-9-24(16)22-18/h1-5,7-8,10,17,20,25H,6,9,11-14H2
• InChIKey: BQJCGLYGDJWUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(benzyloxy)-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propan-2-ol
• Synonyms: 1-(benzyloxy)-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1073799
• LogD (pH = 7.4): 0.70269465
• Log P: 1.2709202
• Molar Refractivity: 120.3176 cm^3
• Polarizability: 38.653008 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.37
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 7