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

• ChemBase ID: 518605
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-22-17(21)13-3-2-6-20(13)9-12-8-18-19-16(12)11-4-5-14-15(7-11)24-10-23-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: PKBIYEMMWSTXJQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8270841
• LogD (pH = 7.4): 2.025441
• Log P: 2.116767
• Molar Refractivity: 86.9592 cm^3
• Polarizability: 35.00014 Å^3
• Polar Surface Area: 76.68 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: 2.04
• LOG S: -1.9
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4