4-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 685349
• Molecular Formular: C16H15ClF2N4
• Molecular Mass: 336.7669064
• Monoisotopic Mass: 336.09533062
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCc1c(C)n[nH]c1C)F)Cl
• InChI: InChI=1S/C16H15ClF2N4/c1-9-11(10(2)22-21-9)5-7-23-8-6-20-16(23)14-13(18)4-3-12(17)15(14)19/h3-4,6,8H,5,7H2,1-2H3,(H,21,22)
• InChIKey: XPDAVGDJVAUSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{2-[2-(3-chloro-2,6-difluorophenyl)imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• Synonyms: 4-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4324276
• LogD (pH = 7.4): 3.637402
• Log P: 3.6409204
• Molar Refractivity: 97.0449 cm^3
• Polarizability: 32.163162 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -4.1
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4