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

• ChemBase ID: 643020
• Molecular Formular: C23H24FN3O3
• Molecular Mass: 409.4533632
• Monoisotopic Mass: 409.18016986
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H24FN3O3/c1-29-18-10-11-19(20(24)13-18)22-16(14-26-12-6-9-21(26)23(28)30-2)15-27(25-22)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,15,21H,6,9,12,14H2,1-2H3/t21-/m0/s1
• InChIKey: MSLVEYRXVJFZDN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2994409
• LogD (pH = 7.4): 4.2177467
• Log P: 4.2601986
• Molar Refractivity: 112.5462 cm^3
• Polarizability: 44.973614 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.65
• LOG S: -4.43
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5