1-(4-chlorophenyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase ID: 318588
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(cc2)Cl)ccn1
• Canonical SMILES: Clc1ccc(cc1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H11ClN4/c1-9-12(17-8-16-9)13-15-6-7-18(13)11-4-2-10(14)3-5-11/h2-8H,1H3,(H,16,17)
• InChIKey: GGQWRYQPTOTPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 1-(4-chlorophenyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.110631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8669822
• LogD (pH = 7.4): 2.2882156
• Log P: 2.2981265
• Molar Refractivity: 91.3366 cm^3
• Polarizability: 28.10693 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: 4.04
• LOG S: -4.54
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2