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

• ChemBase ID: 704217
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c24-23(28)19-7-4-10-26(19)13-18-14-27(12-16-5-2-1-3-6-16)25-22(18)17-8-9-20-21(11-17)30-15-29-20/h1-3,5-6,8-9,11,14,19H,4,7,10,12-13,15H2,(H2,24,28)/t19-/m0/s1
• InChIKey: MXJJPFIVLMQKAC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.534599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1315323
• LogD (pH = 7.4): 2.7184725
• Log P: 3.0120795
• Molar Refractivity: 123.8409 cm^3
• Polarizability: 44.953213 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -3.17
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6