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

• ChemBase ID: 398763
• Molecular Formular: C21H17N7
• Molecular Mass: 367.40658
• Monoisotopic Mass: 367.15454358
• SMILES: c1(n(c2ccc(c3n(cnn3)C)cc2)ccn1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cn1cnnc1c1ccc(cc1)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H17N7/c1-26-15-23-25-21(26)16-6-8-18(9-7-16)27-13-11-22-20(27)17-4-2-5-19(14-17)28-12-3-10-24-28/h2-15H,1H3
• InChIKey: KDTQPDKMRCGLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6067643
• LogD (pH = 7.4): 3.0066454
• Log P: 3.0165236
• Molar Refractivity: 140.639 cm^3
• Polarizability: 42.772537 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -5.02
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4