(2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 371844
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: n1n(cc(n1)CN(C(=O)c1sccc1)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C16H22N6O2S/c1-3-17-15(23)13-7-12(8-18-13)22-10-11(19-20-22)9-21(2)16(24)14-5-4-6-25-14/h4-6,10,12-13,18H,3,7-9H2,1-2H3,(H,17,23)/t12-,13-/m0/s1
• InChIKey: CJFRRZLJXRRDGO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-{4-[(N-methyl-1-thiophen-2-ylformamido)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-ethyl-4-(4-{[methyl(2-thienylcarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9973812
• LogD (pH = 7.4): -1.6042033
• Log P: 0.084328294
• Molar Refractivity: 105.7589 cm^3
• Polarizability: 36.017475 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: -2.19
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6