2-(4-methoxyphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 683040
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)\C
• InChI: InChI=1S/C18H23N3O/c1-4-13(2)11-21-10-9-16-17(12-21)20-18(19-16)14-5-7-15(22-3)8-6-14/h4-8H,9-12H2,1-3H3,(H,19,20)/b13-4+
• InChIKey: JNWPJKMCEYEKIA-YIXHJXPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.324045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61753863
• LogD (pH = 7.4): 2.394118
• Log P: 2.8371778
• Molar Refractivity: 101.0138 cm^3
• Polarizability: 35.158035 Å^3
• Polar Surface Area: 41.15 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: 3.54
• LOG S: -3.38
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4