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

• ChemBase ID: 361775
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H17FN6O/c20-12-5-6-14-15(10-12)24-17(23-14)16-4-1-2-8-25(16)19(27)13-11-22-26-9-3-7-21-18(13)26/h3,5-7,9-11,16H,1-2,4,8H2,(H,23,24)
• InChIKey: DIWPZWVBVYDYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.130714
• LogD (pH = 7.4): 2.2382777
• Log P: 2.2398872
• Molar Refractivity: 107.5992 cm^3
• Polarizability: 37.289227 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -4.13
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2