(3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 593916
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncnn1CC)C(=O)O
• Canonical SMILES: CCn1ncnc1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-2-17-12(14-8-15-17)7-16-5-10(9-3-4-9)11(6-16)13(18)19/h8-11H,2-7H2,1H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: ORCGYCWPBCHQFS-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1716166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2151823
• LogD (pH = 7.4): -2.296364
• Log P: -2.2166266
• Molar Refractivity: 82.1997 cm^3
• Polarizability: 27.053122 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -3.87
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5