3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 377963
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(nccc1)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H19N3O2/c1-13(2)12-21-15-6-3-5-14(11-15)16(20)17-8-10-19-9-4-7-18-19/h3-7,9,11H,1,8,10,12H2,2H3,(H,17,20)
• InChIKey: NHOQNFWDJYEMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.09395
• LogD (pH = 7.4): 2.0940812
• Log P: 2.0940828
• Molar Refractivity: 92.9334 cm^3
• Polarizability: 31.044868 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.5
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7