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

• ChemBase ID: 530879
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ncccc1O
• InChI: InChI=1S/C17H15FN4O2/c18-10-5-6-11-12(9-10)21-16(20-11)13-3-2-8-22(13)17(24)15-14(23)4-1-7-19-15/h1,4-7,9,13,23H,2-3,8H2,(H,20,21)
• InChIKey: DMEJDPQIASLVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.516693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5154512
• LogD (pH = 7.4): 2.386953
• Log P: 2.6302042
• Molar Refractivity: 84.7346 cm^3
• Polarizability: 33.09851 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.04
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2