1-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]-1H-imidazole

• ChemBase ID: 862284
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c1(n(ccn1)C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cn1ccnc1c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C13H12N4/c1-17-8-7-14-13(17)11-4-2-3-10(9-11)12-5-6-15-16-12/h2-9H,1H3,(H,15,16)
• InChIKey: BNYKRFSVLYKKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]imidazole
• Synonyms: 3-[3-(1-methyl-1H-imidazol-2-yl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.799735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8404
• LogD (pH = 7.4): 2.418686
• Log P: 2.440482
• Molar Refractivity: 77.4627 cm^3
• Polarizability: 26.985209 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: 2.28
• LOG S: -2.79
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2