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

• ChemBase ID: 337397
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-14-19-7-4-10-24(19)12-17-13-25(18-5-2-1-3-6-18)23-22(17)16-8-9-20-21(11-16)28-15-27-20/h1-3,5-6,8-9,11,13,19,26H,4,7,10,12,14-15H2/t19-/m0/s1
• InChIKey: UKUOBXGTOVRODE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33942944
• LogD (pH = 7.4): 2.0117114
• Log P: 3.4322329
• Molar Refractivity: 106.997 cm^3
• Polarizability: 43.29864 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -3.16
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5