3-(4-benzyl-1H-pyrazol-5-yl)-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine

• ChemBase ID: 403589
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(20-15-24-21-10-4-5-12-28(20)21)27-11-6-9-18(16-27)22-19(14-25-26-22)13-17-7-2-1-3-8-17/h1-5,7-8,10,12,14-15,18H,6,9,11,13,16H2,(H,25,26)
• InChIKey: BZZJWNBBPQBYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine
• Synonyms: 3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4463978
• LogD (pH = 7.4): 2.5271595
• Log P: 2.5283144
• Molar Refractivity: 114.7516 cm^3
• Polarizability: 42.36171 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.49
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4