1-(4-fluoro-2-{3-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one

• ChemBase ID: 343711
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: n1c(ccn1CCCO)c1cc(c2c(ccc(c2)F)C(=O)C)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1cc(F)ccc1C(=O)C
• InChI: InChI=1S/C20H19FN2O2/c1-14(25)18-7-6-17(21)13-19(18)15-4-2-5-16(12-15)20-8-10-23(22-20)9-3-11-24/h2,4-8,10,12-13,24H,3,9,11H2,1H3
• InChIKey: GRINKMXEEHZAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-{3-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-2-{3-[1-(3-hydroxypropyl)pyrazol-3-yl]phenyl}phenyl)ethanone
• Synonyms: 1-{5-fluoro-3'-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]-2-biphenylyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.647941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1515
• LogD (pH = 7.4): 3.1516128
• Log P: 3.1516142
• Molar Refractivity: 106.6387 cm^3
• Polarizability: 38.494507 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.63
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6