methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 737485
• Molecular Formular: C26H27F3N4O3
• Molecular Mass: 500.5127896
• Monoisotopic Mass: 500.2035254
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(C(F)(F)F)ccc2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H27F3N4O3/c1-16-10-17(2)33(31-16)22-9-5-7-19(12-22)24(34)30-21-13-23(25(35)36-3)32(15-21)14-18-6-4-8-20(11-18)26(27,28)29/h4-12,21,23H,13-15H2,1-3H3,(H,30,34)/t21-,23+/m1/s1
• InChIKey: MTQVBMNGFSVLGO-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-[3-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7786987
• LogD (pH = 7.4): 3.8680506
• Log P: 3.8693137
• Molar Refractivity: 129.907 cm^3
• Polarizability: 48.826 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.92
• LOG S: -7.21
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6