methyl (2S)-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 837353
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H20FN3O3/c1-23-15-6-5-11(8-13(15)18)16-12(9-19-20-16)10-21-7-3-4-14(21)17(22)24-2/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,20)/t14-/m0/s1
• InChIKey: LTLSYVHNKGFDTR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.71724 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.471577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2344254
• LogD (pH = 7.4): 2.3960142
• Log P: 2.478564
• Molar Refractivity: 87.8719 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -2.55