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

• ChemBase ID: 549378
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-8-14-12(16(2)15-8)7-17-5-10(9-3-4-9)11(6-17)13(18)19/h9-11H,3-7H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: YTLIBKKWNPCQAT-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.17752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2029772
• LogD (pH = 7.4): -2.27653
• Log P: -2.2042017
• Molar Refractivity: 82.0755 cm^3
• Polarizability: 26.97694 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -3.64
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4