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

• ChemBase ID: 846119
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: n12c(ncc1Cn1cnnc1)c(ccc2)C
• Canonical SMILES: Cc1cccn2c1ncc2Cn1cnnc1
• InChI: InChI=1S/C11H11N5/c1-9-3-2-4-16-10(5-12-11(9)16)6-15-7-13-14-8-15/h2-5,7-8H,6H2,1H3
• InChIKey: UPZSZYWWYKPNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8549916
• LogD (pH = 7.4): -0.04118045
• Log P: 0.062199436
• Molar Refractivity: 63.5354 cm^3
• Polarizability: 22.34193 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.1
• LOG S: -2.15
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2