4-benzyl-3-ethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 503984
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-8-19-18(13-22-23-19)21(27)24-12-11-20(26)25(17(4-2)15-24)14-16-9-6-5-7-10-16/h5-7,9-10,13,17H,3-4,8,11-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: WZIHIBJQVJUOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6991982
• LogD (pH = 7.4): 2.6993089
• Log P: 2.699348
• Molar Refractivity: 106.4226 cm^3
• Polarizability: 40.22525 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.02
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6