5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole

• ChemBase ID: 485038
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: n1c([nH]nc1c1ccccc1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cn1ccnc1c1ccccc1c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-23-12-11-19-18(23)15-10-6-5-9-14(15)17-20-16(21-22-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,22)
• InChIKey: BOUQUWVLSPNPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[2-(1-methylimidazol-2-yl)phenyl]-5-phenyl-2H-1,2,4-triazole
• Synonyms: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-phenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0275545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6392198
• LogD (pH = 7.4): 4.069763
• Log P: 4.175255
• Molar Refractivity: 122.3853 cm^3
• Polarizability: 35.706352 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.18
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3