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

• ChemBase ID: 574441
• Molecular Formular: C17H13ClN4
• Molecular Mass: 308.76492
• Monoisotopic Mass: 308.08287412
• SMILES: c1(c2nc3c([nH]2)cccc3)c(nn(c1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H13ClN4/c1-22-10-13(16(21-22)11-5-4-6-12(18)9-11)17-19-14-7-2-3-8-15(14)20-17/h2-10H,1H3,(H,19,20)
• InChIKey: GTOVKFOESKJDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.79
• LOG S: -4.69
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 108.5425 cm^3
• Polarizability: 36.37645 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.855092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2943997
• LogD (pH = 7.4): 4.348382
• Log P: 4.3492546