ethyl 2-[4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetate

• ChemBase ID: 829072
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-3-26-18(23)11-15-13-25-10-9-22(15)19(24)17-12-16(20-21(17)2)14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3
• InChIKey: DBYFDBZGBSEECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(2-methyl-5-phenylpyrazole-3-carbonyl)morpholin-3-yl]acetate
• Synonyms: ethyl {4-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]morpholin-3-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7111261
• LogD (pH = 7.4): 1.7111396
• Log P: 1.7111398
• Molar Refractivity: 107.5213 cm^3
• Polarizability: 38.15195 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6