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

• ChemBase ID: 671207
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H19N7/c1-16-25-21(27-26-16)17-7-9-19(10-8-17)29-14-12-23-22(29)20-6-3-2-5-18(20)15-28-13-4-11-24-28/h2-14H,15H2,1H3,(H,25,26,27)
• InChIKey: OMHCAQCRQWSZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.684457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5849526
• LogD (pH = 7.4): 2.9724014
• Log P: 2.9824271
• Molar Refractivity: 155.3373 cm^3
• Polarizability: 43.83714 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: 2.38
• LOG S: -4.01
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5