1-(2-chloro-4-methylphenyl)-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 714969
• Molecular Formular: C14H13ClN4
• Molecular Mass: 272.73282
• Monoisotopic Mass: 272.08287412
• SMILES: c1(n(c2c(cc(cc2)C)Cl)ccn1)c1n(ccn1)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)n1ccnc1c1nccn1C
• InChI: InChI=1S/C14H13ClN4/c1-10-3-4-12(11(15)9-10)19-8-6-17-14(19)13-16-5-7-18(13)2/h3-9H,1-2H3
• InChIKey: LLVHGQZSNZQWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methylphenyl)-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)imidazole
• Synonyms: 1-(2-chloro-4-methylphenyl)-1'-methyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2695878
• LogD (pH = 7.4): 3.360089
• Log P: 3.3613975
• Molar Refractivity: 106.7709 cm^3
• Polarizability: 29.218487 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -4.55
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2