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

• ChemBase ID: 396519
• Molecular Formular: C18H17ClN4
• Molecular Mass: 324.80738
• Monoisotopic Mass: 324.11417424
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C18H17ClN4/c19-15-6-2-1-5-14(15)18-17-16(21-12-22-17)7-9-23(18)11-13-4-3-8-20-10-13/h1-6,8,10,12,18H,7,9,11H2,(H,21,22)
• InChIKey: MNPVEJGRPPHNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7005534
• LogD (pH = 7.4): 2.5954072
• Log P: 2.6561074
• Molar Refractivity: 91.9492 cm^3
• Polarizability: 35.37215 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: 1.54
• LOG S: -1.58
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3