(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 355975
• Molecular Formular: C13H13FN4O2
• Molecular Mass: 276.2663232
• Monoisotopic Mass: 276.1022539
• SMILES: n1n(cc(n1)c1ccc(cc1)F)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
• InChIKey: ZOARAQYNIFGSNI-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3787383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0017494
• LogD (pH = 7.4): -1.0020674
• Log P: -1.0017401
• Molar Refractivity: 79.4199 cm^3
• Polarizability: 27.421762 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -3.69
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3