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

• ChemBase ID: 486153
• Molecular Formular: C24H23F3N4O4
• Molecular Mass: 488.4590296
• Monoisotopic Mass: 488.1671399
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H23F3N4O4/c1-4-18-12-20(31(2)30-18)22(33)28-13-14-8-16(23(34)35-3)11-19(9-14)29-21(32)15-6-5-7-17(10-15)24(25,26)27/h5-12H,4,13H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: FMTXDFGORBMMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9249156
• LogD (pH = 7.4): 3.9250064
• Log P: 3.9250128
• Molar Refractivity: 136.1775 cm^3
• Polarizability: 44.969463 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.18
• LOG S: -8.32
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6