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

• ChemBase ID: 556711
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)c2c[nH]nc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cn[nH]c1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-21-15-25(22(28)18-11-23-24-12-18)13-20(29-16-17-7-3-1-4-8-17)14-26(21)19-9-5-2-6-10-19/h1,3-4,7-8,11-12,19-20H,2,5-6,9-10,13-16H2,(H,23,24)
• InChIKey: CLAQXFXZZIJFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0587912
• LogD (pH = 7.4): 2.0576155
• Log P: 2.0588253
• Molar Refractivity: 110.6889 cm^3
• Polarizability: 42.12317 Å^3
• Polar Surface Area: 78.53 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: 4.15
• LOG S: -3.27
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5