methyl 1-[(3R,5S)-1-(pyridin-3-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 372053
• Molecular Formular: C23H23F3N6O3
• Molecular Mass: 488.4623296
• Monoisotopic Mass: 488.17837329
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cnccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C23H23F3N6O3/c1-35-22(34)19-14-32(30-29-19)18-9-20(31(13-18)12-16-5-3-7-27-10-16)21(33)28-11-15-4-2-6-17(8-15)23(24,25)26/h2-8,10,14,18,20H,9,11-13H2,1H3,(H,28,33)/t18-,20+/m1/s1
• InChIKey: VWJQSQZKAONJLM-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-(pyridin-3-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-(pyridin-3-ylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-1-(3-pyridinylmethyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.277463
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4211017
• LogD (pH = 7.4): 2.3489275
• Log P: 2.392199
• Molar Refractivity: 131.1482 cm^3
• Polarizability: 45.041035 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 1
• Log P: 3.36
• LOG S: -4.92