ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 370119
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-18(22)17-15(11-19-20-17)12-21-8-9-24-16(13-21)10-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: SHQWPKUZILTGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-[(2-benzyl-4-morpholinyl)methyl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1951406
• LogD (pH = 7.4): 2.609227
• Log P: 2.6193628
• Molar Refractivity: 92.8023 cm^3
• Polarizability: 35.469456 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -3.14
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5