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

• ChemBase ID: 352255
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-20(31)29-13-7-12-28(14-15-29)18-23-19-30(17-21-8-3-2-4-9-21)27-26(23)25-16-22-10-5-6-11-24(22)32-25/h2-6,8-11,16,19H,7,12-15,17-18H2,1H3
• InChIKey: PVAYTXAOLYPAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9699832
• LogD (pH = 7.4): 2.7149887
• Log P: 3.3131497
• Molar Refractivity: 136.7862 cm^3
• Polarizability: 50.62908 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -3.72
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5