N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 642403
• Molecular Formular: C15H20F3N5O2
• Molecular Mass: 359.3468096
• Monoisotopic Mass: 359.15690957
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C15H20F3N5O2/c16-15(17,18)12-7-11(21-22-12)14(25)20-10-3-5-23(6-4-10)8-13(24)19-9-1-2-9/h7,9-10H,1-6,8H2,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: MKYXFJWSKBZFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.32039765
• Log P: -0.28775063
• Molar Refractivity: 84.6655 cm^3
• Polarizability: 30.99954 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.392068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7472001

供应商提供(Chembridge)

• Log P: -0.25
• LOG S: -2.92
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3