methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 366750
• Molecular Formular: C25H25ClN4O4
• Molecular Mass: 480.9434
• Monoisotopic Mass: 480.15643298
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H25ClN4O4/c1-34-23(32)18-12-17(13-21(14-18)29-22(31)16-30-11-3-10-28-30)15-27-24(33)25(8-2-9-25)19-4-6-20(26)7-5-19/h3-7,10-14H,2,8-9,15-16H2,1H3,(H,27,33)(H,29,31)
• InChIKey: UDPIHBCSCFHVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-[({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)methyl]-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.827051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7795985
• LogD (pH = 7.4): 3.779708
• Log P: 3.779711
• Molar Refractivity: 140.6668 cm^3
• Polarizability: 49.05002 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: 3.36
• LOG S: -7.0
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8