1-[(2-chloro-6-fluorophenyl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 384402
• Molecular Formular: C16H15ClFN5
• Molecular Mass: 331.7752032
• Monoisotopic Mass: 331.10000141
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(Cl)cccc2F)ccn1
• Canonical SMILES: Fc1cccc(c1Cn1ccnc1c1cc2n(n1)CCNC2)Cl
• InChI: InChI=1S/C16H15ClFN5/c17-13-2-1-3-14(18)12(13)10-22-6-5-20-16(22)15-8-11-9-19-4-7-23(11)21-15/h1-3,5-6,8,19H,4,7,9-10H2
• InChIKey: CFKIJLPJWAVYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32010996
• LogD (pH = 7.4): 2.1268358
• Log P: 2.6949773
• Molar Refractivity: 108.3328 cm^3
• Polarizability: 33.373943 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: -0.93
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3