5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 742779
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1n(c(cc1C(=O)O)C)c1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-3-4-10(12-6-7)14-8(2)5-9(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: QXKVJZODMWFUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(5-methylpyridin-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 5-methyl-1-(5-methylpyridin-2-yl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2122753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11735786
• LogD (pH = 7.4): -1.2590125
• Log P: 1.9435008
• Molar Refractivity: 59.6514 cm^3
• Polarizability: 21.736168 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.51
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2