N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 844103
• Molecular Formular: C11H13F3N4O2
• Molecular Mass: 290.2417296
• Monoisotopic Mass: 290.09906034
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O2/c12-11(13,14)8-5-7(17-18-8)10(20)16-6-3-1-2-4-15-9(6)19/h5-6H,1-4H2,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: HBIVIGALXDMTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-oxo-3-azepanyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.356562
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.49189603
• LogD (pH = 7.4): 0.44813117
• Log P: 0.49248528
• Molar Refractivity: 63.8905 cm^3
• Polarizability: 22.98907 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.53
• LOG S: -2.77
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2