4-(3-benzyl-1H-pyrazol-5-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine

• ChemBase ID: 397844
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-21(18-14-23-27-11-8-22-20(18)27)26-9-6-16(7-10-26)19-13-17(24-25-19)12-15-4-2-1-3-5-15/h1-5,8,11,13-14,16,22H,6-7,9-10,12H2,(H,24,25)
• InChIKey: OHPJYSNYVXGSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• Synonyms: 7-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.573555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5423088
• LogD (pH = 7.4): 2.5427825
• Log P: 2.5427887
• Molar Refractivity: 118.3673 cm^3
• Polarizability: 40.062714 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.96
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4