methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 500271
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)n1cccn1)O
• InChI: InChI=1S/C16H17N3O4/c1-23-16(22)14-9-13(20)10-18(14)15(21)11-4-2-5-12(8-11)19-7-3-6-17-19/h2-8,13-14,20H,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: LSLINIIFRVBCGN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-[3-(pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-hydroxy-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45093307
• LogD (pH = 7.4): 0.4509895
• Log P: 0.45099026
• Molar Refractivity: 82.7494 cm^3
• Polarizability: 31.981224 Å^3
• Polar Surface Area: 84.66 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: 0.94
• LOG S: -2.3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4