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

• ChemBase ID: 533424
• Molecular Formular: C19H18F2N4O
• Molecular Mass: 356.3692264
• Monoisotopic Mass: 356.14486766
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncccc2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H18F2N4O/c1-26-15-6-5-13(16(20)17(15)21)19-18-14(23-11-24-18)7-9-25(19)10-12-4-2-3-8-22-12/h2-6,8,11,19H,7,9-10H2,1H3,(H,23,24)
• InChIKey: HPDXSZBTOCJDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.38275 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.937668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4420127
• LogD (pH = 7.4): 2.214344
• Log P: 2.2612672
• Molar Refractivity: 93.5182 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -0.23