5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 393522
• Molecular Formular: C16H17ClN6O3
• Molecular Mass: 376.79758
• Monoisotopic Mass: 376.10506611
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C16H17ClN6O3/c1-8-5-11(21-26-8)12-9(15(17)22(2)20-12)6-23-4-3-10-13(19-7-18-10)14(23)16(24)25/h5,7,14H,3-4,6H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: ZLMQMWSGIUBXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1921021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47524303
• LogD (pH = 7.4): -1.0924312
• Log P: -0.46397704
• Molar Refractivity: 105.6167 cm^3
• Polarizability: 36.460796 Å^3
• Polar Surface Area: 113.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.77
• LOG S: -4.66
• Polar Surface Area: 113.07 Å^2
• Rotatable Bonds: 4