4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase ID: 491274
• Molecular Formular: C22H27F3N4O4
• Molecular Mass: 468.4693896
• Monoisotopic Mass: 468.19844002
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccc(OC(F)(F)F)cc2)C(C)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27F3N4O4/c1-4-28-10-17(9-26-28)21(31)27-11-19(12-29(15(2)3)20(30)13-27)32-14-16-5-7-18(8-6-16)33-22(23,24)25/h5-10,15,19H,4,11-14H2,1-3H3
• InChIKey: KXQDKJGCRXYGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1-ethylpyrazole-4-carbonyl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-isopropyl-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.407576
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9445205
• LogD (pH = 7.4): 2.944533
• Log P: 2.9445333
• Molar Refractivity: 121.877 cm^3
• Polarizability: 42.832226 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.35
• LOG S: -3.95
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5