N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 400607
• Molecular Formular: C28H26N6O2
• Molecular Mass: 478.54504
• Monoisotopic Mass: 478.2117241
• SMILES: c12n(cc(n1)CNC(=O)c1cc(n3ncc(c3)NC(=O)Cc3cc(ccc3)C)ccc1)cccc2C
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1nc2n(c1)cccc2C)Cc1cccc(c1)C
• InChI: InChI=1S/C28H26N6O2/c1-19-6-3-8-21(12-19)13-26(35)31-24-16-30-34(18-24)25-10-4-9-22(14-25)28(36)29-15-23-17-33-11-5-7-20(2)27(33)32-23/h3-12,14,16-18H,13,15H2,1-2H3,(H,29,36)(H,31,35)
• InChIKey: JTAAQKQQARWRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.119452
• LogD (pH = 7.4): 3.7999353
• Log P: 3.8245223
• Molar Refractivity: 142.0309 cm^3
• Polarizability: 52.631077 Å^3
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.16
• LOG S: -8.41
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 7