N-(2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide

• ChemBase ID: 859085
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(ncc(c1)CN1CC(OCC1)CCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-15(23)19-8-7-18-14-21(9-10-24-18)12-16-11-20-22(13-16)17-5-3-2-4-6-17/h2-6,11,13,18H,7-10,12,14H2,1H3,(H,19,23)
• InChIKey: STNHZWBRYGSFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-[(1-phenylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6472025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0035020472
• LogD (pH = 7.4): 0.88451105
• Log P: 0.92355025
• Molar Refractivity: 93.9661 cm^3
• Polarizability: 36.673153 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.1
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6