ethyl 2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetate

• ChemBase ID: 363902
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1n(CC(=O)OCC)ccc1c1cc(c2ncccn2)ccc1
• Canonical SMILES: CCOC(=O)Cn1ccc(n1)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C17H16N4O2/c1-2-23-16(22)12-21-10-7-15(20-21)13-5-3-6-14(11-13)17-18-8-4-9-19-17/h3-11H,2,12H2,1H3
• InChIKey: OITSWMBXGCBMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{3-[3-(pyrimidin-2-yl)phenyl]pyrazol-1-yl}acetate
• Synonyms: ethyl {3-[3-(2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetate

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.7445443
• LogD (pH = 7.4): 2.744702
• Log P: 2.744704
• Molar Refractivity: 107.4033 cm^3
• Polarizability: 34.708206 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.49
• LOG S: -3.58
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0