4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 502222
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12C(c3cc(c(cc3)OCC=C(C)C)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H23N3O2/c1-12(2)7-9-23-15-5-4-13(10-16(15)22-3)17-18-14(6-8-19-17)20-11-21-18/h4-5,7,10-11,17,19H,6,8-9H2,1-3H3,(H,20,21)
• InChIKey: NZKQFVJXCHGJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6118882
• LogD (pH = 7.4): 1.9513254
• Log P: 2.2081177
• Molar Refractivity: 91.4386 cm^3
• Polarizability: 35.13319 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -2.28
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5