5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 522389
• Molecular Formular: C16H14FN5O2
• Molecular Mass: 327.3130632
• Monoisotopic Mass: 327.11315293
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H14FN5O2/c17-9-3-4-10-11(6-9)21-15(20-10)13-2-1-5-22(13)16(24)12-7-19-14(23)8-18-12/h3-4,6-8,13H,1-2,5H2,(H,19,23)(H,20,21)
• InChIKey: QBJOECWVTOQBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.679915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2477999
• LogD (pH = 7.4): 1.3531762
• Log P: 1.3569894
• Molar Refractivity: 82.8912 cm^3
• Polarizability: 32.24081 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -2.92
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2