4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 572976
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H29FN4O3/c1-19-13-24(29(2)28-19)26(33)31-16-23(34-18-21-9-6-10-22(27)14-21)15-30(25(32)17-31)12-11-20-7-4-3-5-8-20/h3-10,13-14,23H,11-12,15-18H2,1-2H3
• InChIKey: KLWRJUMZQWTQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(2,5-dimethylpyrazole-3-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.430878
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.59032
• LogD (pH = 7.4): 2.590437
• Log P: 2.5904384
• Molar Refractivity: 138.9437 cm^3
• Polarizability: 48.26921 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.47
• LOG S: -5.73
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7