5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 320973
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc(c(c1)OC)OCCC)Cl
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H22ClN3O2/c1-3-6-23-17-8-13(18)12(7-16(17)22-2)9-21-5-4-14-15(10-21)20-11-19-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: BUVGMRHESZDLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(2-chloro-5-methoxy-4-propoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7968022
• LogD (pH = 7.4): 2.289798
• Log P: 2.5013382
• Molar Refractivity: 91.9472 cm^3
• Polarizability: 35.411068 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.07
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6