4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase ID: 856803
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3n(c2)cccc3)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H20N6O2/c28-20(7-4-16-13-25-8-2-1-3-19(25)23-16)26-9-10-27(21(29)14-26)17-5-6-18-15(11-17)12-22-24-18/h1-3,5-6,8,11-13H,4,7,9-10,14H2,(H,22,24)
• InChIKey: VKGCUNMHDYSWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC Traditional name: 4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-(1H-indazol-5-yl)piperazin-2-one
• Synonyms: 4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-(1H-indazol-5-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45531866
• LogD (pH = 7.4): 0.2567005
• Log P: 0.28408006
• Molar Refractivity: 108.5607 cm^3
• Polarizability: 41.753998 Å^3
• Polar Surface Area: 86.6 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: 1.41
• LOG S: -4.35
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 4