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

• ChemBase ID: 740364
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: c12C(c3sc(cc3)c3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H15N3S/c1-2-4-11(5-3-1)13-6-7-14(20-13)16-15-12(8-9-17-16)18-10-19-15/h1-7,10,16-17H,8-9H2,(H,18,19)
• InChIKey: HDEHKYIUVLKZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1437247
• LogD (pH = 7.4): 2.4750717
• Log P: 2.7190268
• Molar Refractivity: 81.2042 cm^3
• Polarizability: 32.60661 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.73
• LOG S: -2.57
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2