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

• ChemBase ID: 613012
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-17-21-10-6-12-26(21)15-20-16-27(14-18-7-2-1-3-8-18)25-24(20)23-13-19-9-4-5-11-22(19)29-23/h1-5,7-9,11,13,16,21,28H,6,10,12,14-15,17H2/t21-/m0/s1
• InChIKey: QYOCUOJGKBUPOF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85043067
• LogD (pH = 7.4): 2.5160801
• Log P: 3.9546385
• Molar Refractivity: 125.103 cm^3
• Polarizability: 46.374645 Å^3
• Polar Surface Area: 54.43 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: 4.43
• LOG S: -4.4
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6