[(2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 729413
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-15-20-7-4-10-25(20)13-19-14-26(12-17-5-2-1-3-6-17)24-23(19)18-8-9-21-22(11-18)29-16-28-21/h1-3,5-6,8-9,11,14,20,27H,4,7,10,12-13,15-16H2/t20-/m0/s1
• InChIKey: MRZDREPNQYRJHE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 44.371902 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.112015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43904355
• LogD (pH = 7.4): 2.1287875
• Log P: 3.4987473
• Molar Refractivity: 122.1513 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 3.25
• LOG S: -3.06