1-benzyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 618886
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C24H27N5O3/c1-2-29-14-21(12-26-29)24(31)28-16-22(32-18-20-9-6-10-25-11-20)15-27(23(30)17-28)13-19-7-4-3-5-8-19/h3-12,14,22H,2,13,15-18H2,1H3
• InChIKey: WEZLTIBHVAVIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(1-ethylpyrazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.38855
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1866791
• LogD (pH = 7.4): 1.246014
• Log P: 1.2468395
• Molar Refractivity: 132.095 cm^3
• Polarizability: 45.93592 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -2.96
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6