(3R,4S)-4-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino)oxolan-3-ol

• ChemBase ID: 819312
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O2/c1-4-21(16-10-23-11-17(16)22)9-14-8-19-20-18(14)15-7-12(2)5-6-13(15)3/h5-8,16-17,22H,4,9-11H2,1-3H3,(H,19,20)/t16-,17-/m0/s1
• InChIKey: VJNWXMSBJREVLO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino)oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino)oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13510229
• LogD (pH = 7.4): 1.9072603
• Log P: 2.8464847
• Molar Refractivity: 92.5905 cm^3
• Polarizability: 36.620815 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -2.75
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5