N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 696454
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CNCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NC1CCCNC1
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)11-3-1-5-14(7-11)26-10-13-8-15(24-23-13)16(25)22-12-4-2-6-21-9-12/h1,3,5,7-8,12,21H,2,4,6,9-10H2,(H,22,25)(H,23,24)
• InChIKey: SDVWAKLUWBTPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(piperidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-piperidin-3-yl-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97199696
• LogD (pH = 7.4): 0.109080024
• Log P: 1.4834527
• Molar Refractivity: 90.2111 cm^3
• Polarizability: 33.25676 Å^3
• Polar Surface Area: 79.04 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: 1.31
• LOG S: -3.0
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6