ethyl 3-[2-(4-benzamido-1H-pyrazol-1-yl)acetamido]propanoate

• ChemBase ID: 501143
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H20N4O4/c1-2-25-16(23)8-9-18-15(22)12-21-11-14(10-19-21)20-17(24)13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,22)(H,20,24)
• InChIKey: FJXJQJZADKQVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(4-benzamido-1H-pyrazol-1-yl)acetamido]propanoate
• IUPAC Traditional name: ethyl 3-[2-(4-benzamidopyrazol-1-yl)acetamido]propanoate
• Synonyms: ethyl N-{[4-(benzoylamino)-1H-pyrazol-1-yl]acetyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6053886
• LogD (pH = 7.4): 0.6054052
• Log P: 0.6054055
• Molar Refractivity: 103.6001 cm^3
• Polarizability: 34.667923 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: 1.38
• LOG S: -4.4
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7