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

• ChemBase ID: 860344
• Molecular Formular: C22H22F3N5O3S
• Molecular Mass: 493.5019896
• Monoisotopic Mass: 493.13954525
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)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)Cc1cscc1
• InChI: InChI=1S/C22H22F3N5O3S/c1-33-21(32)18-12-30(28-27-18)17-8-19(29(11-17)10-15-5-6-34-13-15)20(31)26-9-14-3-2-4-16(7-14)22(23,24)25/h2-7,12-13,17,19H,8-11H2,1H3,(H,26,31)/t17-,19-/m0/s1
• InChIKey: FGPSIOONIMHTHZ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.341899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.141581
• LogD (pH = 7.4): 3.3068914
• Log P: 3.3903134
• Molar Refractivity: 130.4109 cm^3
• Polarizability: 44.653557 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.5
• LOG S: -5.74
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7