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

• ChemBase ID: 455056
• Molecular Formular: C17H17N3S
• Molecular Mass: 295.40198
• Monoisotopic Mass: 295.11431856
• SMILES: c12c([nH]cn1)CCN(C2)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H17N3S/c1-2-4-13(5-3-1)17-7-6-14(21-17)10-20-9-8-15-16(11-20)19-12-18-15/h1-7,12H,8-11H2,(H,18,19)
• InChIKey: QBRQIBJXMVJQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3754234
• LogD (pH = 7.4): 2.6342127
• Log P: 2.8901186
• Molar Refractivity: 86.7536 cm^3
• Polarizability: 34.45374 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: 2.7
• LOG S: -2.65
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3