[(2S)-1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 562250
• Molecular Formular: C15H17F2N3O
• Molecular Mass: 293.3117864
• Monoisotopic Mass: 293.13396862
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C15H17F2N3O/c16-11-3-4-13(14(17)6-11)15-10(7-18-19-15)8-20-5-1-2-12(20)9-21/h3-4,6-7,12,21H,1-2,5,8-9H2,(H,18,19)/t12-/m0/s1
• InChIKey: VEOURNRYFAPZPQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1322155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41023678
• LogD (pH = 7.4): 1.3612056
• Log P: 2.3127687
• Molar Refractivity: 76.9886 cm^3
• Polarizability: 29.879725 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -2.54
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4