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

• ChemBase ID: 340012
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC(c2ncccc2)O)ccn1
• Canonical SMILES: OC(c1ccccn1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O/c23-15(13-3-1-2-4-18-13)11-21-7-6-19-16(21)14-9-12-10-17-5-8-22(12)20-14/h1-4,6-7,9,15,17,23H,5,8,10-11H2
• InChIKey: ACQCBXNAOPBSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1-(pyridin-2-yl)ethanol
• Synonyms: 1-(2-pyridinyl)-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0895162
• LogD (pH = 7.4): -0.23493923
• Log P: 0.33388436
• Molar Refractivity: 106.6701 cm^3
• Polarizability: 33.38014 Å^3
• Polar Surface Area: 80.79 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: -1.76
• LOG S: 0.51
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 4