(1R,2R)-2-[ethyl({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]cyclohexan-1-ol

• ChemBase ID: 324093
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: n1(ncc(c1)CN([C@H]1[C@H](O)CCCC1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O/c1-2-21(17-8-3-4-9-18(17)23)12-14-11-20-22(13-14)16-7-5-6-15(19)10-16/h5-7,10-11,13,17-18,23H,2-4,8-9,12H2,1H3/t17-,18-/m1/s1
• InChIKey: DXPBGPAHMMVCKX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[ethyl({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[ethyl({[1-(3-fluorophenyl)pyrazol-4-yl]methyl})amino]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-(ethyl{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0657845
• LogD (pH = 7.4): 1.6948317
• Log P: 3.2243378
• Molar Refractivity: 90.3031 cm^3
• Polarizability: 35.042236 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.07
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5