N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 685080
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-5-21-11-16(7-6-8-16)10-17-15(20)9-19-14(4)12(2)13(3)18-19/h5-11H2,1-4H3,(H,17,20)
• InChIKey: HEOFRKQNFGUMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.499122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4602373
• LogD (pH = 7.4): 1.4624572
• Log P: 1.4624856
• Molar Refractivity: 94.7629 cm^3
• Polarizability: 32.01741 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -2.95
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7