ethyl 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate

• ChemBase ID: 338700
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-2-25-18(23)8-15-11-24-6-5-22(15)10-14-9-20-21-19(14)13-3-4-16-17(7-13)27-12-26-16/h3-4,7,9,15H,2,5-6,8,10-12H2,1H3,(H,20,21)
• InChIKey: DRVYIIMJQVBHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• Synonyms: ethyl (4-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93690294
• LogD (pH = 7.4): 1.8876841
• Log P: 1.9341004
• Molar Refractivity: 97.8656 cm^3
• Polarizability: 39.38413 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.16
• LOG S: -1.39
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 5