2-(4-chlorophenyl)-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 683388
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(COC)C
• Canonical SMILES: COCC(N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-11(10-21-2)20-8-7-14-15(9-20)19-16(18-14)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,18,19)
• InChIKey: KRVCXKWQMBUUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-(1-methoxypropan-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(4-chlorophenyl)-5-(2-methoxy-1-methylethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7395633
• LogD (pH = 7.4): 2.3108463
• Log P: 2.607247
• Molar Refractivity: 95.6995 cm^3
• Polarizability: 33.566635 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: 2.27
• LOG S: -2.36
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4