3-methyl-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 523860
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(nc(cc1)C)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1ccn(n1)c1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-7-10(12(15)16)3-4-11(8)14-6-5-9(2)13-14/h3-7H,1-2H3,(H,15,16)
• InChIKey: LBFUZLFZVGSQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-methyl-4-(3-methylpyrazol-1-yl)benzoic acid
• Synonyms: 3-methyl-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6092515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4155058
• LogD (pH = 7.4): -0.36024958
• Log P: 2.3614388
• Molar Refractivity: 61.3086 cm^3
• Polarizability: 23.25366 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.09
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2