methyl 3-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-(2-fluorobenzamido)benzoate

• ChemBase ID: 470495
• Molecular Formular: C23H23FN4O4
• Molecular Mass: 438.4515232
• Monoisotopic Mass: 438.17033346
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(F)cccc2)c1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H23FN4O4/c1-4-16-12-20(28(2)27-16)22(30)25-13-14-9-15(23(31)32-3)11-17(10-14)26-21(29)18-7-5-6-8-19(18)24/h5-12H,4,13H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: IVRREWKPTCPBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-(2-fluorobenzamido)benzoate
• IUPAC Traditional name: methyl 3-{[(5-ethyl-2-methylpyrazol-3-yl)formamido]methyl}-5-(2-fluorobenzamido)benzoate
• Synonyms: methyl 3-({[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-5-[(2-fluorobenzoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.484501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1897686
• LogD (pH = 7.4): 3.189831
• Log P: 3.1898663
• Molar Refractivity: 130.4202 cm^3
• Polarizability: 43.535446 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.99
• LOG S: -7.11
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6