4-(3-acetyl-1H-pyrazole-5-carbonyl)-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one

• ChemBase ID: 333430
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C24H30N4O4/c1-17(29)21-12-22(26-25-21)24(31)27-13-20(32-16-18-8-4-2-5-9-18)14-28(23(30)15-27)19-10-6-3-7-11-19/h2,4-5,8-9,12,19-20H,3,6-7,10-11,13-16H2,1H3,(H,25,26)
• InChIKey: VSDVRJZDKVYKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-acetyl-1H-pyrazole-5-carbonyl)-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(5-acetyl-2H-pyrazole-3-carbonyl)-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one
• Synonyms: 4-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8265176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9203312
• LogD (pH = 7.4): 1.7881299
• Log P: 1.9223243
• Molar Refractivity: 120.5972 cm^3
• Polarizability: 45.887207 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -3.78
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 6