5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-4-phenyl-1H-imidazole

• ChemBase ID: 743769
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: c12c(c3c(nc[nH]3)c3ccccc3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H15N5/c1-11-8-12(2)22-17(21-11)14(9-20-22)16-15(18-10-19-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)
• InChIKey: CXGBTHUYZILJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-phenyl-3H-imidazole
• Synonyms: 5,7-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.348587
• LogD (pH = 7.4): 2.463982
• Log P: 2.4657362
• Molar Refractivity: 96.2475 cm^3
• Polarizability: 34.70747 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.9
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2