2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase ID: 516840
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(ncc(c1)c1cc(C(N(C)C)C)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-12(19(3)4)13-6-5-7-14(8-13)15-9-18-20(10-15)11-16(21)17-2/h5-10,12H,11H2,1-4H3,(H,17,21)
• InChIKey: DAFZWIPJODIEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}pyrazol-1-yl)-N-methylacetamide
• Synonyms: 2-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0389788
• LogD (pH = 7.4): -0.6396414
• Log P: 1.3010198
• Molar Refractivity: 95.8626 cm^3
• Polarizability: 33.729023 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.24
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5