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

• ChemBase ID: 771782
• Molecular Formular: C17H17ClFN5
• Molecular Mass: 345.8017832
• Monoisotopic Mass: 345.11565147
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(cc(cc1)F)Cl)Cc1c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H17ClFN5/c1-10-15(22-8-20-10)7-24-5-4-14-16(23-9-21-14)17(24)12-3-2-11(19)6-13(12)18/h2-3,6,8-9,17H,4-5,7H2,1H3,(H,20,22)(H,21,23)
• InChIKey: XPZKJFWSPZUDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40526232
• LogD (pH = 7.4): 1.8558074
• Log P: 1.949383
• Molar Refractivity: 91.7463 cm^3
• Polarizability: 34.55448 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: 0.72
• LOG S: -1.33
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3