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

• ChemBase ID: 565999
• Molecular Formular: C16H18ClN5O3
• Molecular Mass: 363.79882
• Monoisotopic Mass: 363.10981714
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1ncc(c1)Cl)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C16H18ClN5O3/c1-10(2)8-22-14-13(5-11(6-18-14)15(23)24)21(16(22)25)4-3-20-9-12(17)7-19-20/h5-7,9-10H,3-4,8H2,1-2H3,(H,23,24)
• InChIKey: GQSRCZKFWRTEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7198024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5668749
• LogD (pH = 7.4): -0.95016813
• Log P: 2.347705
• Molar Refractivity: 103.1808 cm^3
• Polarizability: 34.67819 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.5
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 6