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

• ChemBase ID: 626468
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)n(ncc1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H30N4O3/c1-25-21(12-13-24-25)23(29)26-14-20(30-17-18-8-4-2-5-9-18)15-27(22(28)16-26)19-10-6-3-7-11-19/h2,4-5,8-9,12-13,19-20H,3,6-7,10-11,14-17H2,1H3
• InChIKey: OAOFANQWTQZQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.400301
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1024878
• LogD (pH = 7.4): 2.1025023
• Log P: 2.1025026
• Molar Refractivity: 125.7824 cm^3
• Polarizability: 43.88302 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -3.98
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5