N-[2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase ID: 541730
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nccc1)c1cc(CN2CC(OCC2)CCNC(=O)C)ccc1
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-15(23)19-8-6-18-14-21(10-11-24-18)13-16-4-2-5-17(12-16)22-9-3-7-20-22/h2-5,7,9,12,18H,6,8,10-11,13-14H2,1H3,(H,19,23)
• InChIKey: NDJUOCWBKVTUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(4-{[3-(pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)ethyl]acetamide
• Synonyms: N-(2-{4-[3-(1H-pyrazol-1-yl)benzyl]morpholin-2-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.917987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65018284
• LogD (pH = 7.4): 0.75788665
• Log P: 0.92355025
• Molar Refractivity: 93.9661 cm^3
• Polarizability: 36.672867 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