ethyl 5-({2-[4-(2-fluorobenzamido)-1H-pyrazol-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase ID: 370376
• Molecular Formular: C20H19FN4O5
• Molecular Mass: 414.3870632
• Monoisotopic Mass: 414.13394795
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O5/c1-2-29-20(28)17-8-7-14(30-17)10-22-18(26)12-25-11-13(9-23-25)24-19(27)15-5-3-4-6-16(15)21/h3-9,11H,2,10,12H2,1H3,(H,22,26)(H,24,27)
• InChIKey: BBLJIGNXCOBSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.772682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5953981
• LogD (pH = 7.4): 1.5953985
• Log P: 1.5954152
• Molar Refractivity: 117.1697 cm^3
• Polarizability: 39.040947 Å^3
• Polar Surface Area: 115.46 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: 1.59
• LOG S: -5.23
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 7