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

• ChemBase ID: 740126
• Molecular Formular: C24H24F3N5O4
• Molecular Mass: 503.4736696
• Monoisotopic Mass: 503.17803893
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(O)cccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N5O4/c1-36-23(35)19-14-32(30-29-19)18-10-20(31(13-18)12-16-6-2-3-8-21(16)33)22(34)28-11-15-5-4-7-17(9-15)24(25,26)27/h2-9,14,18,20,33H,10-13H2,1H3,(H,28,34)/t18-,20+/m1/s1
• InChIKey: HSHWMWLBZKGMNH-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.790878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3199074
• LogD (pH = 7.4): 2.920939
• Log P: 3.0927446
• Molar Refractivity: 135.286 cm^3
• Polarizability: 46.54641 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.19
• LOG S: -5.48
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 7