4-(1H-pyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

• ChemBase ID: 773529
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)CCCc2c[nH]nc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H19N3O/c20-16(7-3-4-13-10-17-18-11-13)19-9-8-14-5-1-2-6-15(14)12-19/h1-2,5-6,10-11H,3-4,7-9,12H2,(H,17,18)
• InChIKey: VZUSEFQJGQMWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 2-[4-(1H-pyrazol-4-yl)butanoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.208943
• LogD (pH = 7.4): 2.2090847
• Log P: 2.2090867
• Molar Refractivity: 79.7928 cm^3
• Polarizability: 30.093302 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.16
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4