8-chloro-2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline

• ChemBase ID: 591599
• Molecular Formular: C22H19ClN4
• Molecular Mass: 374.86606
• Monoisotopic Mass: 374.12982431
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(Cl)cccc2cc1)c1ccccc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4/c23-19-8-4-7-16-9-10-17(24-22(16)19)13-27-12-11-20-18(14-27)21(26-25-20)15-5-2-1-3-6-15/h1-10H,11-14H2,(H,25,26)
• InChIKey: DAODFIXEBQHJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• IUPAC Traditional name: 8-chloro-2-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• Synonyms: 8-chloro-2-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.392945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0402734
• LogD (pH = 7.4): 4.4049335
• Log P: 4.550735
• Molar Refractivity: 109.1663 cm^3
• Polarizability: 44.339485 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3