1-benzyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 472866
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O/c24-18(21-17-11-19-16-8-4-5-9-23(16)17)15-10-20-22(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,21,24)
• InChIKey: JTBWCAUSILWMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.796038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5427201
• LogD (pH = 7.4): 2.1781266
• Log P: 2.206597
• Molar Refractivity: 104.1493 cm^3
• Polarizability: 34.403957 Å^3
• Polar Surface Area: 64.74 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: 1.79
• LOG S: -3.07
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4