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

• ChemBase ID: 670437
• Molecular Formular: C18H15ClN4
• Molecular Mass: 322.7915
• Monoisotopic Mass: 322.09852418
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C)c(nn(c1)C)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)c1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H15ClN4/c1-11-6-7-15-16(8-11)21-18(20-15)14-10-23(2)22-17(14)12-4-3-5-13(19)9-12/h3-10H,1-2H3,(H,20,21)
• InChIKey: WGZJOLACZOTYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.122764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.730193
• LogD (pH = 7.4): 4.8606315
• Log P: 4.862676
• Molar Refractivity: 113.5837 cm^3
• Polarizability: 38.13997 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.25
• LOG S: -5.18
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2