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

• ChemBase ID: 862609
• Molecular Formular: C23H23ClN4O4
• Molecular Mass: 454.90612
• Monoisotopic Mass: 454.14078292
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN4O4/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: PHBHOBOBVNJPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.06116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6511116
• LogD (pH = 7.4): 3.6511986
• Log P: 3.6512089
• Molar Refractivity: 135.0086 cm^3
• Polarizability: 45.740448 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: 3.14
• LOG S: -7.4
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6