1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 519251
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-22-8-10-26(11-9-24-22)14-19-15-27(13-17-4-2-1-3-5-17)25-23(19)18-6-7-20-21(12-18)30-16-29-20/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)
• InChIKey: APAVGOIMLMEGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21361041
• LogD (pH = 7.4): 1.9780848
• Log P: 2.6834896
• Molar Refractivity: 124.1817 cm^3
• Polarizability: 44.953213 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -2.17
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5