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

• ChemBase ID: 648005
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-29-24(28)20-8-5-11-26(20)14-19-15-27(13-17-6-3-2-4-7-17)25-23(19)18-9-10-21-22(12-18)31-16-30-21/h2-4,6-7,9-10,12,15,20H,5,8,11,13-14,16H2,1H3/t20-/m0/s1
• InChIKey: FOGXVNNAZVIZNR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7087142
• LogD (pH = 7.4): 3.8801124
• Log P: 3.964916
• Molar Refractivity: 126.7878 cm^3
• Polarizability: 46.34943 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.84
• LOG S: -3.57
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6