3-chloro-6-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid

• ChemBase ID: 463102
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: n1c(C(=O)O)c(ccc1N(Cc1cc(n2nccc2)ccc1)C)Cl
• Canonical SMILES: CN(c1ccc(c(n1)C(=O)O)Cl)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15ClN4O2/c1-21(15-7-6-14(18)16(20-15)17(23)24)11-12-4-2-5-13(10-12)22-9-3-8-19-22/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: OMWIPYRPAGDHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-{methyl[3-(1H-pyrazol-1-yl)benzyl]amino}-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.064737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2500086
• LogD (pH = 7.4): 0.7753857
• Log P: 2.6438606
• Molar Refractivity: 93.3065 cm^3
• Polarizability: 35.1572 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.99
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5