[(2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 384194
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-9-10-20(21(23)12-19)22-16(13-25-11-5-8-18(25)15-27)14-26(24-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,18,27H,5,8,11,13,15H2,1H3/t18-/m0/s1
• InChIKey: HOOKYBROOMQMPG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98802614
• LogD (pH = 7.4): 2.7511683
• Log P: 3.79403
• Molar Refractivity: 107.9097 cm^3
• Polarizability: 42.99487 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -4.36
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5