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

• ChemBase ID: 843785
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(nc(cc1C)C)c1cc(c2nc([nH]c2)C)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C15H16N4/c1-10-7-11(2)19(18-10)14-6-4-5-13(8-14)15-9-16-12(3)17-15/h4-9H,1-3H3,(H,16,17)
• InChIKey: KYNIZDGEXZZSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5009582
• LogD (pH = 7.4): 2.3786564
• Log P: 2.4276662
• Molar Refractivity: 76.3206 cm^3
• Polarizability: 30.520937 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -3.68
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2