1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 849408
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c2n(ccn2)C)n(CC2CN(c3c(C)cccc3)CC2)ccn1
• Canonical SMILES: Cc1ccccc1N1CCC(C1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C19H23N5/c1-15-5-3-4-6-17(15)23-10-7-16(13-23)14-24-12-9-21-19(24)18-20-8-11-22(18)2/h3-6,8-9,11-12,16H,7,10,13-14H2,1-2H3
• InChIKey: CMDKUAAGOXBQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}imidazol-2-yl)imidazole
• Synonyms: 1-methyl-1'-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7772365
• LogD (pH = 7.4): 3.0703816
• Log P: 3.0749097
• Molar Refractivity: 117.937 cm^3
• Polarizability: 36.211906 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -4.17
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 4