3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 592777
• Molecular Formular: C19H15ClN4O
• Molecular Mass: 350.8016
• Monoisotopic Mass: 350.0934388
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)c1ncc[nH]1
• InChI: InChI=1S/C19H15ClN4O/c1-25-14-8-6-13(7-9-14)24-12-16(19-21-10-11-22-19)18(23-24)15-4-2-3-5-17(15)20/h2-12H,1H3,(H,21,22)
• InChIKey: TUZHMWZWJVYTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)pyrazole
• Synonyms: 3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.042087
• LogD (pH = 7.4): 4.4352093
• Log P: 4.4448137
• Molar Refractivity: 108.5083 cm^3
• Polarizability: 39.867054 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -5.34
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4