2-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 462318
• Molecular Formular: C17H11ClN4O2
• Molecular Mass: 338.74784
• Monoisotopic Mass: 338.05705329
• SMILES: c1(c2c(n[nH]c2)c2ccc(cc2)Cl)nc2c([nH]1)cc(C(=O)O)cc2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C17H11ClN4O2/c18-11-4-1-9(2-5-11)15-12(8-19-22-15)16-20-13-6-3-10(17(23)24)7-14(13)21-16/h1-8H,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: YEKSGBXMZWDHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9595842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.050921
• LogD (pH = 7.4): 0.59671146
• Log P: 2.7099197
• Molar Refractivity: 100.5827 cm^3
• Polarizability: 36.8742 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: 4.22
• LOG S: -5.28
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 3