methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 495913
• Molecular Formular: C22H20N4O6
• Molecular Mass: 436.4174
• Monoisotopic Mass: 436.13828438
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(c2)OCO3)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C22H20N4O6/c1-30-22(29)16-7-14(8-17(9-16)25-20(27)12-26-6-2-5-24-26)11-23-21(28)15-3-4-18-19(10-15)32-13-31-18/h2-10H,11-13H2,1H3,(H,23,28)(H,25,27)
• InChIKey: RZUICRUJBQPUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(1,3-benzodioxol-5-ylcarbonyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.835218
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7387786
• LogD (pH = 7.4): 1.738888
• Log P: 1.738891
• Molar Refractivity: 125.7032 cm^3
• Polarizability: 42.854637 Å^3
• Polar Surface Area: 120.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.1
• LOG S: -5.27
• Polar Surface Area: 120.78 Å^2
• Rotatable Bonds: 7