3-(4-ethoxyphenyl)-3-{[3-(1H-pyrazol-1-yl)phenyl]formamido}propanoic acid

• ChemBase ID: 552814
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(nccc1)c1cc(C(=O)NC(CC(=O)O)c2ccc(cc2)OCC)ccc1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1cccc(c1)n1cccn1)CC(=O)O
• InChI: InChI=1S/C21H21N3O4/c1-2-28-18-9-7-15(8-10-18)19(14-20(25)26)23-21(27)16-5-3-6-17(13-16)24-12-4-11-22-24/h3-13,19H,2,14H2,1H3,(H,23,27)(H,25,26)
• InChIKey: MGLJKYYYFYRRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-3-{[3-(1H-pyrazol-1-yl)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-3-{[3-(pyrazol-1-yl)phenyl]formamido}propanoic acid
• Synonyms: 3-(4-ethoxyphenyl)-3-{[3-(1H-pyrazol-1-yl)benzoyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9029813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2261809
• LogD (pH = 7.4): -0.3817354
• Log P: 2.8317535
• Molar Refractivity: 104.6734 cm^3
• Polarizability: 40.228127 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -4.62
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8