5-({5-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 522818
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncn[nH]2)cn(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C22H19N7/c1-16-7-5-6-10-19(16)29-12-18(11-26-29)22-21(17-8-3-2-4-9-17)24-15-28(22)13-20-23-14-25-27-20/h2-12,14-15H,13H2,1H3,(H,23,25,27)
• InChIKey: TWINLWFHSZGJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-({5-[1-(2-methylphenyl)pyrazol-4-yl]-4-phenylimidazol-1-yl}methyl)-2H-1,2,4-triazole
• Synonyms: 5-({5-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5717576
• LogD (pH = 7.4): 3.670221
• Log P: 3.6932979
• Molar Refractivity: 113.8914 cm^3
• Polarizability: 45.245384 Å^3
• Polar Surface Area: 77.21 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: 3.66
• LOG S: -5.11
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5