4-[4-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 119773
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C1NCCc2c1[nH]cn2)C
• InChI: InChI=1S/C15H19N3/c1-10(2)11-3-5-12(6-4-11)14-15-13(7-8-16-14)17-9-18-15/h3-6,9-10,14,16H,7-8H2,1-2H3,(H,17,18)
• InChIKey: LNMXQEAWYNFGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-isopropylphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-isopropylphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• PubChem SID: 162108225
• PubChem CID: 3116741

CALCULATED PROPERTIES

• Acid pKa: 13.559978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11124515
• LogD (pH = 7.4): 1.8880564
• Log P: 2.432087
• Molar Refractivity: 73.3437 cm^3
• Polarizability: 28.440718 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds