ethyl 2-(1-{2-[4-(2-phenoxyacetamido)-1H-pyrazol-1-yl]acetamido}cyclohexyl)acetate

• ChemBase ID: 768613
• Molecular Formular: C23H30N4O5
• Molecular Mass: 442.5081
• Monoisotopic Mass: 442.22162008
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C23H30N4O5/c1-2-31-22(30)13-23(11-7-4-8-12-23)26-20(28)16-27-15-18(14-24-27)25-21(29)17-32-19-9-5-3-6-10-19/h3,5-6,9-10,14-15H,2,4,7-8,11-13,16-17H2,1H3,(H,25,29)(H,26,28)
• InChIKey: GNACKIOJMHNLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{2-[4-(2-phenoxyacetamido)-1H-pyrazol-1-yl]acetamido}cyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-{2-[4-(2-phenoxyacetamido)pyrazol-1-yl]acetamido}cyclohexyl)acetate
• Synonyms: ethyl {1-[({4-[(phenoxyacetyl)amino]-1H-pyrazol-1-yl}acetyl)amino]cyclohexyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.101855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9911559
• LogD (pH = 7.4): 1.9910916
• Log P: 1.9911739
• Molar Refractivity: 129.7955 cm^3
• Polarizability: 45.681683 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.43
• LOG S: -5.75
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9