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

• ChemBase ID: 580887
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c2n(nc1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H18FN5O/c21-13-7-8-15-16(11-13)24-19(23-15)18-6-1-3-9-25(18)20(27)14-12-22-26-10-4-2-5-17(14)26/h2,4-5,7-8,10-12,18H,1,3,6,9H2,(H,23,24)
• InChIKey: ZCYRYAWEDDHYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9809172
• LogD (pH = 7.4): 3.0884879
• Log P: 3.0900974
• Molar Refractivity: 109.8035 cm^3
• Polarizability: 38.82535 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: 1.96
• LOG S: -4.63
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2