2-[1-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 669154
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1c(nn(c1CCc1nc2n(c1)cccc2)Cc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccccc1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-17(27)12-18-23-20(26(24-18)13-15-6-2-1-3-7-15)10-9-16-14-25-11-5-4-8-19(25)22-16/h1-8,11,14H,9-10,12-13H2,(H2,21,27)
• InChIKey: UJVJQRFMUDNRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-benzyl-5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-benzyl-5-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3976833
• LogD (pH = 7.4): 2.2433872
• Log P: 2.2838433
• Molar Refractivity: 114.757 cm^3
• Polarizability: 38.57873 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.05
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 7