2-({4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-5-methylpyrazine

• ChemBase ID: 334500
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)nnn(c1)Cc1ncc(nc1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nnn(c1)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H17N7O/c1-13-9-21-14(10-20-13)11-24-12-17(22-23-24)18-19-7-8-25(18)15-3-5-16(26-2)6-4-15/h3-10,12H,11H2,1-2H3
• InChIKey: STWHNGUYPHIVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5059866
• LogD (pH = 7.4): 1.5378889
• Log P: 1.5383141
• Molar Refractivity: 126.8277 cm^3
• Polarizability: 37.469883 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -2.99
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 5