2-{3-[3-(2,6-dimethylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 362042
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2cc(nc(c2)C)C)ccc1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H18N4O/c1-12-8-16(9-13(2)20-12)14-4-3-5-15(10-14)17-6-7-22(21-17)11-18(19)23/h3-10H,11H2,1-2H3,(H2,19,23)
• InChIKey: ICOWEILLNYZTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(2,6-dimethylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[3-(2,6-dimethylpyridin-4-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: 2-{3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.969168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82645947
• LogD (pH = 7.4): 1.7494665
• Log P: 1.7975155
• Molar Refractivity: 99.7947 cm^3
• Polarizability: 36.61436 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.64
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4