5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrazin-2-ol

• ChemBase ID: 747385
• Molecular Formular: C18H14FN7O2
• Molecular Mass: 379.3478632
• Monoisotopic Mass: 379.11930094
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C18H14FN7O2/c19-10-1-2-12-13(5-10)23-17(22-12)14-6-11-9-25(3-4-26(11)24-14)18(28)15-7-21-16(27)8-20-15/h1-2,5-8H,3-4,9H2,(H,21,27)(H,22,23)
• InChIKey: IZKAUQODZQCVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.592665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2391886
• LogD (pH = 7.4): 1.2501695
• Log P: 1.253026
• Molar Refractivity: 117.8194 cm^3
• Polarizability: 37.481735 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2