(2S,4R)-N-ethyl-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 685116
• Molecular Formular: C15H18FN5O
• Molecular Mass: 303.3347232
• Monoisotopic Mass: 303.14953844
• SMILES: n1n(cc(n1)c1ccc(cc1)F)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN5O/c1-2-17-15(22)13-7-12(8-18-13)21-9-14(19-20-21)10-3-5-11(16)6-4-10/h3-6,9,12-13,18H,2,7-8H2,1H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: HRHOZLNHXHRLEO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8479846
• LogD (pH = 7.4): -0.47551486
• Log P: 1.2432871
• Molar Refractivity: 90.8874 cm^3
• Polarizability: 31.768562 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.94
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4