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

• ChemBase ID: 359797
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C(C)C)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)C(C)C
• InChI: InChI=1S/C19H25N5O3S/c1-12(2)23-10-14(24-11-16(21-22-24)19(26)27-3)9-17(23)18(25)20-13-6-5-7-15(8-13)28-4/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,20,25)/t14-,17+/m1/s1
• InChIKey: NOENPKZGUFBXIR-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9984677
• LogD (pH = 7.4): 2.4890757
• Log P: 2.7022452
• Molar Refractivity: 121.5909 cm^3
• Polarizability: 41.92882 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.51
• LOG S: -3.95
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4