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

• ChemBase ID: 530530
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(16-13-22-26-11-4-3-9-19(16)26)25-10-5-6-15(14-25)12-20-23-17-7-1-2-8-18(17)24-20/h1-4,7-9,11,13,15H,5-6,10,12,14H2,(H,23,24)
• InChIKey: ORUGZRSEPKGUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5116305
• LogD (pH = 7.4): 2.742722
• Log P: 2.7467558
• Molar Refractivity: 114.4952 cm^3
• Polarizability: 41.036594 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -4.6
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3