3-{5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 722446
• Molecular Formular: C20H20N4
• Molecular Mass: 316.3996
• Monoisotopic Mass: 316.16879666
• SMILES: n1c([nH]c2c1CN(CC2)C/C=C/c1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H20N4/c1-2-6-16(7-3-1)8-5-12-24-13-10-18-19(15-24)23-20(22-18)17-9-4-11-21-14-17/h1-9,11,14H,10,12-13,15H2,(H,22,23)/b8-5+
• InChIKey: QSHOSOUEJASBEV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-[(2E)-3-phenylprop-2-en-1-yl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74808884
• LogD (pH = 7.4): 2.4279165
• Log P: 2.7503192
• Molar Refractivity: 108.2067 cm^3
• Polarizability: 37.76655 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: 2.66
• LOG S: -2.77
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4