3,5-dimethyl-1-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

• ChemBase ID: 434648
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n1(nc(cc1C)C)CCn1c(ncc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N6/c1-15-13-16(2)24(22-15)12-11-23-10-8-20-19(23)17-5-3-6-18(14-17)25-9-4-7-21-25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: DEQINWDLVRCOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(2-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)pyrazole
• Synonyms: 3,5-dimethyl-1-(2-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.171782
• LogD (pH = 7.4): 2.7298586
• Log P: 2.749553
• Molar Refractivity: 120.1064 cm^3
• Polarizability: 37.946774 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.83
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 5