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

• ChemBase ID: 542700
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: n1n(cc(n1)c1ncccc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C12H13N5O2/c18-12(19)10-5-8(6-14-10)17-7-11(15-16-17)9-3-1-2-4-13-9/h1-4,7-8,10,14H,5-6H2,(H,18,19)/t8-,10-/m0/s1
• InChIKey: OKPLCSTXKKLCIP-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4444492
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9762825
• LogD (pH = 7.4): -1.97662
• Log P: -1.97627
• Molar Refractivity: 76.6746 cm^3
• Polarizability: 26.85187 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -3.79
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3