5-fluoro-2-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 761373
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C19H16FN5O/c20-12-6-7-14-15(11-12)23-18(22-14)16-5-2-10-24(16)19(26)17-4-1-3-13-8-9-21-25(13)17/h1,3-4,6-9,11,16H,2,5,10H2,(H,22,23)
• InChIKey: JWHMOWSWHVFVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{pyrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4563134
• LogD (pH = 7.4): 2.56392
• Log P: 2.56553
• Molar Refractivity: 105.08 cm^3
• Polarizability: 36.98362 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -4.05
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2