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

• ChemBase ID: 587316
• Molecular Formular: C20H20N4
• Molecular Mass: 316.3996
• Monoisotopic Mass: 316.16879666
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H20N4/c1-2-15-5-3-7-17(11-15)20-19-18(22-14-23-19)8-10-24(20)13-16-6-4-9-21-12-16/h2-7,9,11-12,14,20H,1,8,10,13H2,(H,22,23)
• InChIKey: QVTRQDRLBQFZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.800939
• LogD (pH = 7.4): 2.7243114
• Log P: 2.7887647
• Molar Refractivity: 96.8307 cm^3
• Polarizability: 37.05718 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -1.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4