5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 784955
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: N1(C(c2c([nH]cn2)CC1)c1sccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1CCc2c(C1c1cccs1)nc[nH]2
• InChI: InChI=1S/C18H19N3S/c1-13-5-2-3-6-14(13)11-21-9-8-15-17(20-12-19-15)18(21)16-7-4-10-22-16/h2-7,10,12,18H,8-9,11H2,1H3,(H,19,20)
• InChIKey: DYQXAEHHULAZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(2-methylbenzyl)-4-(2-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9020332
• LogD (pH = 7.4): 3.413949
• Log P: 3.696038
• Molar Refractivity: 91.2324 cm^3
• Polarizability: 34.828026 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -2.63
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3