2-(4-methoxyphenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 833316
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CCSC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CSCC1
• InChI: InChI=1S/C17H21N3OS/c1-21-14-4-2-12(3-5-14)17-18-15-6-8-20(10-16(15)19-17)13-7-9-22-11-13/h2-5,13H,6-11H2,1H3,(H,18,19)
• InChIKey: OBPWGFYRINCGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-(thiolan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(4-methoxyphenyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.324056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13750175
• LogD (pH = 7.4): 1.6492742
• Log P: 2.1127245
• Molar Refractivity: 101.6373 cm^3
• Polarizability: 35.868484 Å^3
• Polar Surface Area: 41.15 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: 2.62
• LOG S: -2.73
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3