N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide

• ChemBase ID: 856797
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC1N(Cc2cc(OC)ccc2)CCOC1
• Canonical SMILES: COc1cccc(c1)CN1CCOCC1CC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O3/c1-14-19(15(2)23-22-14)11-21-20(25)10-17-13-27-8-7-24(17)12-16-5-4-6-18(9-16)26-3/h4-6,9,17H,7-8,10-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: FPROKEYEWWWXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(3-methoxyphenyl)methyl]morpholin-3-yl}acetamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[4-(3-methoxybenzyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27175596
• LogD (pH = 7.4): 0.98335886
• Log P: 1.089556
• Molar Refractivity: 105.3527 cm^3
• Polarizability: 40.203705 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.67
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7