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

• ChemBase ID: 738929
• Molecular Formular: C17H17ClFN5
• Molecular Mass: 345.8017832
• Monoisotopic Mass: 345.11565147
• SMILES: C1(N(Cc2n(ccn2)C)CCc2c1nc[nH]2)c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1C1N(CCc2c1nc[nH]2)Cc1nccn1C)Cl
• InChI: InChI=1S/C17H17ClFN5/c1-23-8-6-20-14(23)9-24-7-5-13-16(22-10-21-13)17(24)15-11(18)3-2-4-12(15)19/h2-4,6,8,10,17H,5,7,9H2,1H3,(H,21,22)
• InChIKey: XNJWCZRLBRFEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8857007
• LogD (pH = 7.4): 2.1325204
• Log P: 2.1948543
• Molar Refractivity: 91.501 cm^3
• Polarizability: 34.550278 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -1.8
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3