1-{6-[3-(1-propyl-1H-pyrazol-3-yl)phenyl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 489049
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1c(ccn1CCC)c1cc(c2ncc(C(=O)C)cc2)ccc1
• Canonical SMILES: CCCn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H19N3O/c1-3-10-22-11-9-19(21-22)16-6-4-5-15(12-16)18-8-7-17(13-20-18)14(2)23/h4-9,11-13H,3,10H2,1-2H3
• InChIKey: WOJWEZHBFWPITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(1-propyl-1H-pyrazol-3-yl)phenyl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[3-(1-propylpyrazol-3-yl)phenyl]pyridin-3-yl}ethanone
• Synonyms: 1-{6-[3-(1-propyl-1H-pyrazol-3-yl)phenyl]-3-pyridinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.650909
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6845207
• LogD (pH = 7.4): 3.686537
• Log P: 3.6865628
• Molar Refractivity: 102.0083 cm^3
• Polarizability: 37.42055 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -4.71
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5