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

• ChemBase ID: 579407
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)cc(n[nH]1)C(=O)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-3-16-13-23(20(27)18-11-17(14(2)25)21-22-18)10-9-19(26)24(16)12-15-7-5-4-6-8-15/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: PLIJBNZPOJTEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(5-acetyl-2H-pyrazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 1-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-4-benzyl-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8362527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2844232
• LogD (pH = 7.4): 1.1547215
• Log P: 1.2863723
• Molar Refractivity: 102.5115 cm^3
• Polarizability: 38.550198 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.09
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5