(1r,4r)-4-({[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol

• ChemBase ID: 397655
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CN[C@@H]1CC[C@H](CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-20-9-7-18(8-10-20)24-13-17-14-26(19-4-2-1-3-5-19)25-23(17)16-6-11-21-22(12-16)29-15-28-21/h1-6,11-12,14,18,20,24,27H,7-10,13,15H2/t18-,20-
• InChIKey: ITDIJWVUPURNEE-KESTWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4970025
• LogD (pH = 7.4): 1.4935347
• Log P: 3.6862743
• Molar Refractivity: 110.8825 cm^3
• Polarizability: 45.143925 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -4.4
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5