(2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 632612
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)[C@H]1NC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN4O2/c1-21(16(23)14-6-13(22)8-18-14)9-11-7-19-20-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14,18,22H,6,8-9H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: HILNZLSJTRHTIV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.961991
• LogD (pH = 7.4): -1.6003817
• Log P: 0.13415603
• Molar Refractivity: 84.5279 cm^3
• Polarizability: 33.251472 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.11
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4