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

• ChemBase ID: 489435
• Molecular Formular: C18H16F2N4
• Molecular Mass: 326.3432464
• Monoisotopic Mass: 326.13430297
• SMILES: n1c([nH]c2c1CN(Cc1c(F)cccc1F)CC2)c1cnccc1
• Canonical SMILES: Fc1cccc(c1CN1CCc2c(C1)nc([nH]2)c1cccnc1)F
• InChI: InChI=1S/C18H16F2N4/c19-14-4-1-5-15(20)13(14)10-24-8-6-16-17(11-24)23-18(22-16)12-3-2-7-21-9-12/h1-5,7,9H,6,8,10-11H2,(H,22,23)
• InChIKey: OKTXBHUNRUOQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8776365
• LogD (pH = 7.4): 2.287753
• Log P: 2.4258075
• Molar Refractivity: 98.3209 cm^3
• Polarizability: 33.501316 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: 2.23
• LOG S: -2.48
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3