1-{6-[3-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase ID: 833304
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: N1(c2c(cc(c3cc(c4n[nH]cc4)ccc3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C20H19N3O/c1-14(24)23-11-3-6-18-13-16(7-8-20(18)23)15-4-2-5-17(12-15)19-9-10-21-22-19/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,21,22)
• InChIKey: JXVKBEGYOUJCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[3-(1H-pyrazol-3-yl)phenyl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• Synonyms: 1-acetyl-6-[3-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5437942
• LogD (pH = 7.4): 3.5439622
• Log P: 3.5439644
• Molar Refractivity: 95.5353 cm^3
• Polarizability: 38.806282 Å^3
• Polar Surface Area: 48.99 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: 3.86
• LOG S: -4.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2