N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 515832
• Molecular Formular: C13H19F3N4O2
• Molecular Mass: 320.3107696
• Monoisotopic Mass: 320.14601053
• SMILES: c1(cc([nH]n1)C(=O)NCCN1C(CO)CCCC1)C(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O2/c14-13(15,16)11-7-10(18-19-11)12(22)17-4-6-20-5-2-1-3-9(20)8-21/h7,9,21H,1-6,8H2,(H,17,22)(H,18,19)
• InChIKey: SGPXHLOYIMTEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.501799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6163723
• LogD (pH = 7.4): 0.09467599
• Log P: 0.36045283
• Molar Refractivity: 75.3233 cm^3
• Polarizability: 27.440317 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -1.91
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6