1-{3-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethan-1-one

• ChemBase ID: 433687
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: c1(n2nccc2)cc(c2cc(C(=O)C)ccc2)ncn1
• Canonical SMILES: CC(=O)c1cccc(c1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C15H12N4O/c1-11(20)12-4-2-5-13(8-12)14-9-15(17-10-16-14)19-7-3-6-18-19/h2-10H,1H3
• InChIKey: LQBDOCMPAMIDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[6-(pyrazol-1-yl)pyrimidin-4-yl]phenyl}ethanone
• Synonyms: 1-{3-[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973097
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.313733
• LogD (pH = 7.4): 2.3206458
• Log P: 2.3207347
• Molar Refractivity: 76.5645 cm^3
• Polarizability: 29.639133 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.07
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 3