2-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 442767
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(c2c(n[nH]c2)c2cc(c(cc2)C)C)nc2c([nH]1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)c1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H16N4O2/c1-10-3-4-12(7-11(10)2)17-14(9-20-23-17)18-21-15-6-5-13(19(24)25)8-16(15)22-18/h3-9H,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: RRKHIGBNLCXZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8665383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4220023
• LogD (pH = 7.4): 0.96854436
• Log P: 3.6579638
• Molar Refractivity: 105.8603 cm^3
• Polarizability: 38.57511 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.97
• LOG S: -5.01
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3