5-ethyl-2-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 501058
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H20N6/c1-3-15-6-9-18(22-13-15)20-21-10-11-26(20)17-7-4-16(5-8-17)12-19-23-14(2)24-25-19/h4-11,13H,3,12H2,1-2H3,(H,23,24,25)
• InChIKey: CFDXXFWALDVSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 5-ethyl-2-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}imidazol-2-yl)pyridine
• Synonyms: 5-ethyl-2-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.252202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8849015
• LogD (pH = 7.4): 2.8887913
• Log P: 2.888896
• Molar Refractivity: 122.9956 cm^3
• Polarizability: 39.4669 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5