1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 332495
• Molecular Formular: C16H18ClN5O4
• Molecular Mass: 379.79822
• Monoisotopic Mass: 379.10473176
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1ncc(c1)Cl)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H18ClN5O4/c1-2-26-6-5-22-14-13(7-11(8-18-14)15(23)24)21(16(22)25)4-3-20-10-12(17)9-19-20/h7-10H,2-6H2,1H3,(H,23,24)
• InChIKey: CPVCRNVPLSPBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7194593
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36791816
• LogD (pH = 7.4): -1.8847767
• Log P: 1.4132342
• Molar Refractivity: 105.2287 cm^3
• Polarizability: 35.426 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -3.94
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 8