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

• ChemBase ID: 422503
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c12n(c(cn1)CNC(=O)c1ccc(c3nc[nH]n3)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H16N6O/c1-12-3-2-8-24-15(9-19-17(12)24)10-20-18(25)14-6-4-13(5-7-14)16-21-11-22-23-16/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: QBGWRIWUBAPWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.445062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2395102
• LogD (pH = 7.4): 1.9970418
• Log P: 2.0458696
• Molar Refractivity: 107.7154 cm^3
• Polarizability: 35.514137 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.72
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4