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

• ChemBase ID: 408571
• Molecular Formular: C18H13ClN4O2
• Molecular Mass: 352.77442
• Monoisotopic Mass: 352.07270336
• SMILES: c1(c2nc3c([nH]2)ccc(C(=O)O)c3)c(nn(c1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1c1nc2c([nH]1)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C18H13ClN4O2/c1-23-9-13(16(22-23)10-3-2-4-12(19)7-10)17-20-14-6-5-11(18(24)25)8-15(14)21-17/h2-9H,1H3,(H,20,21)(H,24,25)
• InChIKey: QTDWVWITJRNEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8634675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.122856
• LogD (pH = 7.4): 0.6693883
• Log P: 3.3604348
• Molar Refractivity: 115.7987 cm^3
• Polarizability: 38.63429 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.47
• LOG S: -4.74
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3