3-(4-benzyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 354254
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-14-25-28-11-5-9-23-21(19)28)27-10-4-8-17(15-27)20-18(13-24-26-20)12-16-6-2-1-3-7-16/h1-3,5-7,9,11,13-14,17H,4,8,10,12,15H2,(H,24,26)
• InChIKey: UYSPYOVUTWEXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5016127
• LogD (pH = 7.4): 2.5017347
• Log P: 2.5017364
• Molar Refractivity: 122.7113 cm^3
• Polarizability: 41.46823 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.37
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4