5-[3-(1H-pyrazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 864052
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: n1c(c2cc(c3cc4c(C(=O)CC4)cc3)ccc2)cc[nH]1
• Canonical SMILES: O=C1CCc2c1ccc(c2)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C18H14N2O/c21-18-7-5-14-10-13(4-6-16(14)18)12-2-1-3-15(11-12)17-8-9-19-20-17/h1-4,6,8-11H,5,7H2,(H,19,20)
• InChIKey: FMFNNNQMEQKEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-pyrazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-[3-(1H-pyrazol-3-yl)phenyl]-2,3-dihydroinden-1-one
• Synonyms: 5-[3-(1H-pyrazol-3-yl)phenyl]-1-indanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8208706
• LogD (pH = 7.4): 3.821039
• Log P: 3.821041
• Molar Refractivity: 83.3135 cm^3
• Polarizability: 34.009243 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.45
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2