N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 828607
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-19-12-16(22-23(19)14-6-2-1-3-7-14)20(25)21-11-10-15-13-26-17-8-4-5-9-18(17)27-15/h1-9,12,15,22H,10-11,13H2,(H,21,25)
• InChIKey: AZTZHCUJFQPDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.45

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 5.0566053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0432532
• LogD (pH = 7.4): 0.35908827
• Log P: 1.5537452
• Molar Refractivity: 109.9221 cm^3
• Polarizability: 37.868137 Å^3
• Polar Surface Area: 79.9 Å^2