(2S)-2-(hydroxymethyl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 688942
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: C(=O)(Nc1n(ncc1)Cc1c(C(F)(F)F)cccc1)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccnn1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)10-24-15(7-8-21-24)22-16(26)23-9-3-5-13(23)11-25/h1-2,4,6-8,13,25H,3,5,9-11H2,(H,22,26)/t13-/m0/s1
• InChIKey: UYMBCECCCWMLCX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(hydroxymethyl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(hydroxymethyl)-N-(2-{[2-(trifluoromethyl)phenyl]methyl}pyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(hydroxymethyl)-N-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2196376
• LogD (pH = 7.4): 2.2196965
• Log P: 2.219698
• Molar Refractivity: 101.6376 cm^3
• Polarizability: 32.95717 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5