1-cyclohexyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase ID: 553302
• Molecular Formular: C16H23F3N4O
• Molecular Mass: 344.3752296
• Monoisotopic Mass: 344.18239604
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H23F3N4O/c17-16(18,19)14-11-13(20-21-14)15(24)23-8-4-7-22(9-10-23)12-5-2-1-3-6-12/h11-12H,1-10H2,(H,20,21)
• InChIKey: LVZHYUQBIAFSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.060752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68451136
• LogD (pH = 7.4): 0.8802143
• Log P: 1.426848
• Molar Refractivity: 86.0261 cm^3
• Polarizability: 31.463484 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.54
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3