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

• ChemBase ID: 511165
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)OC(C)C)C2
• Canonical SMILES: CC(OC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-10(2)22-16(21)20-8-7-13-14(9-20)19-15(18-13)11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,19)
• InChIKey: ZLNRNSZNMWUQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.735775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6225376
• LogD (pH = 7.4): 2.8532145
• Log P: 2.857216
• Molar Refractivity: 95.2994 cm^3
• Polarizability: 33.34081 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.79
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3