1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 577044
• Molecular Formular: C18H18FN3O3S
• Molecular Mass: 375.4172232
• Monoisotopic Mass: 375.10529067
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCSCC)Cc1ccc(F)cc1
• Canonical SMILES: CCSCCn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3S/c1-2-26-8-7-21-15-9-13(17(23)24)10-20-16(15)22(18(21)25)11-12-3-5-14(19)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,23,24)
• InChIKey: JYOXYZUSTNSPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-[2-(ethylthio)ethyl]-3-(4-fluorobenzyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7182608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4009076
• LogD (pH = 7.4): -0.11579077
• Log P: 3.1823504
• Molar Refractivity: 98.3921 cm^3
• Polarizability: 36.788853 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -5.21
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 7