7-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 708624
• Molecular Formular: C17H12N4O
• Molecular Mass: 288.30338
• Monoisotopic Mass: 288.10111102
• SMILES: n1n(ccc1c1cnccc1)c1cc2c(=O)[nH]ccc2cc1
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)n1ccc(n1)c1cccnc1
• InChI: InChI=1S/C17H12N4O/c22-17-15-10-14(4-3-12(15)5-8-19-17)21-9-6-16(20-21)13-2-1-7-18-11-13/h1-11H,(H,19,22)
• InChIKey: ZWUZDFRYDYGAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-[3-(pyridin-3-yl)pyrazol-1-yl]-2H-isoquinolin-1-one
• Synonyms: 7-(3-pyridin-3-yl-1H-pyrazol-1-yl)isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2067978
• LogD (pH = 7.4): 2.2252088
• Log P: 2.2254515
• Molar Refractivity: 84.4048 cm^3
• Polarizability: 33.106533 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.02
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2