2-{[4-(2,3-dichloro-4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 692698
• Molecular Formular: C17H17Cl2N5
• Molecular Mass: 362.25638
• Monoisotopic Mass: 361.08610093
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncc[nH]2)c(c(c(cc1)C)Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)C1N(CCc2c1nc[nH]2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17Cl2N5/c1-10-2-3-11(15(19)14(10)18)17-16-12(22-9-23-16)4-7-24(17)8-13-20-5-6-21-13/h2-3,5-6,9,17H,4,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: OSDGAGCKIUDHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,3-dichloro-4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[4-(2,3-dichloro-4-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• Synonyms: 4-(2,3-dichloro-4-methylphenyl)-5-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5550133
• LogD (pH = 7.4): 2.8760386
• Log P: 2.9459424
• Molar Refractivity: 96.2339 cm^3
• Polarizability: 36.774788 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.84
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3