(1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 322803
• Molecular Formular: C17H17F2N3O2
• Molecular Mass: 333.3325864
• Monoisotopic Mass: 333.12888324
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H17F2N3O2/c18-11-2-4-16(14(19)6-11)24-9-12-7-15(21-20-12)17(23)22-8-10-1-3-13(22)5-10/h2,4,6-7,10,13H,1,3,5,8-9H2,(H,20,21)/t10-,13-/m0/s1
• InChIKey: SPMYKGLWGBJIRN-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({5-[(2,4-difluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5350401
• LogD (pH = 7.4): 2.534167
• Log P: 2.5350525
• Molar Refractivity: 84.1835 cm^3
• Polarizability: 31.14849 Å^3
• Polar Surface Area: 58.22 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: 2.25
• LOG S: -3.56
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4