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

• ChemBase ID: 730602
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(c2c(ncn2CCc2c([nH]nc2C)C)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H26N6/c1-5-19-24-16(4)20(25-19)22-21(17-9-7-6-8-10-17)23-13-28(22)12-11-18-14(2)26-27-15(18)3/h6-10,13H,5,11-12H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: RFAYBTULPWDYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• Synonyms: 3'-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-5-methyl-5'-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1224475
• LogD (pH = 7.4): 3.0425549
• Log P: 3.0835056
• Molar Refractivity: 112.975 cm^3
• Polarizability: 44.72503 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.43
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 6