1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase ID: 541202
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC(=O)N(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-30-17-16-27-15-14-26(13-12-23(27)29)18-21-19-28(22-10-6-3-7-11-22)25-24(21)20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3
• InChIKey: VZXJNOYWIBGQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• Synonyms: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40204427
• LogD (pH = 7.4): 2.1696923
• Log P: 3.1704419
• Molar Refractivity: 119.2007 cm^3
• Polarizability: 47.669483 Å^3
• Polar Surface Area: 50.6 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: 4.03
• LOG S: -2.96
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6