4-benzyl-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 523305
• Molecular Formular: C16H18F3N3
• Molecular Mass: 309.3294296
• Monoisotopic Mass: 309.14528225
• SMILES: c12C(N(CCC(F)(F)F)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: FC(CCN1CCc2c(C1Cc1ccccc1)nc[nH]2)(F)F
• InChI: InChI=1S/C16H18F3N3/c17-16(18,19)7-9-22-8-6-13-15(21-11-20-13)14(22)10-12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,20,21)
• InChIKey: NETQSACHJVKCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-benzyl-5-(3,3,3-trifluoropropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-benzyl-5-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8013996
• LogD (pH = 7.4): 2.4890037
• Log P: 2.7671368
• Molar Refractivity: 79.3456 cm^3
• Polarizability: 29.450548 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -3.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4