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

• ChemBase ID: 767259
• Molecular Formular: C18H16ClFN4
• Molecular Mass: 342.7978432
• Monoisotopic Mass: 342.10475243
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C18H16ClFN4/c19-12-4-5-14(15(20)9-12)18-17-16(22-11-23-17)6-8-24(18)10-13-3-1-2-7-21-13/h1-5,7,9,11,18H,6,8,10H2,(H,22,23)
• InChIKey: LUNYUJRZFKTTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0551698
• LogD (pH = 7.4): 2.8328607
• Log P: 2.8802812
• Molar Refractivity: 91.6434 cm^3
• Polarizability: 35.042187 Å^3
• Polar Surface Area: 44.81 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: 1.15
• LOG S: -1.38
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3