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

• ChemBase ID: 604633
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)Cn1ncc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O4/c1-2-30-19(28)12-21(9-5-3-6-10-21)25-18(27)15-26-14-16(13-23-26)24-20(29)17-8-4-7-11-22-17/h4,7-8,11,13-14H,2-3,5-6,9-10,12,15H2,1H3,(H,24,29)(H,25,27)
• InChIKey: JTTUCBPMGQFKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4966017
• LogD (pH = 7.4): 1.4966213
• Log P: 1.4966227
• Molar Refractivity: 121.975 cm^3
• Polarizability: 42.25539 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.73
• LOG S: -5.29
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 7