ethyl 3-{2-[4-(2-fluorobenzamido)-1H-pyrazol-1-yl]acetamido}-5-methylhexanoate

• ChemBase ID: 389176
• Molecular Formular: C21H27FN4O4
• Molecular Mass: 418.4618832
• Monoisotopic Mass: 418.20163358
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NC(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)Cn1ncc(c1)NC(=O)c1ccccc1F)CC(C)C
• InChI: InChI=1S/C21H27FN4O4/c1-4-30-20(28)10-15(9-14(2)3)24-19(27)13-26-12-16(11-23-26)25-21(29)17-7-5-6-8-18(17)22/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3,(H,24,27)(H,25,29)
• InChIKey: OSQYUINVKKHFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[4-(2-fluorobenzamido)-1H-pyrazol-1-yl]acetamido}-5-methylhexanoate
• IUPAC Traditional name: ethyl 3-{2-[4-(2-fluorobenzamido)pyrazol-1-yl]acetamido}-5-methylhexanoate
• Synonyms: ethyl 3-[({4-[(2-fluorobenzoyl)amino]-1H-pyrazol-1-yl}acetyl)amino]-5-methylhexanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4187756
• LogD (pH = 7.4): 2.4187915
• Log P: 2.4187927
• Molar Refractivity: 121.9089 cm^3
• Polarizability: 41.724037 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -6.06
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8