1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole

• ChemBase ID: 375115
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c1(c2nnn(c2)CC(c2sccc2)OC)nc(n2c1cccc2)C
• Canonical SMILES: COC(c1cccs1)Cn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H17N5OS/c1-12-18-17(14-6-3-4-8-22(12)14)13-10-21(20-19-13)11-15(23-2)16-7-5-9-24-16/h3-10,15H,11H2,1-2H3
• InChIKey: RFVBTTMASSBHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazole
• Synonyms: 1-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}-3-methylimidazo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5265782
• LogD (pH = 7.4): 2.5563037
• Log P: 2.6505268
• Molar Refractivity: 104.6462 cm^3
• Polarizability: 36.996468 Å^3
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.66
• Polar Surface Area: 57.24 Å^2
• Rotatable Bonds: 5