5-chloro-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 671051
• Molecular Formular: C16H12ClN3O2
• Molecular Mass: 313.73838
• Monoisotopic Mass: 313.06180432
• SMILES: c1(n(ncc1)C)c1cc(c2ncc(C(=O)O)cc2Cl)ccc1
• Canonical SMILES: Clc1cc(cnc1c1cccc(c1)c1ccnn1C)C(=O)O
• InChI: InChI=1S/C16H12ClN3O2/c1-20-14(5-6-19-20)10-3-2-4-11(7-10)15-13(17)8-12(9-18-15)16(21)22/h2-9H,1H3,(H,21,22)
• InChIKey: SNAPNLYYNYVPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[3-(2-methylpyrazol-3-yl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7368507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2683431
• LogD (pH = 7.4): -0.25078556
• Log P: 2.9225523
• Molar Refractivity: 94.6434 cm^3
• Polarizability: 34.10374 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.42
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3