3-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline

• ChemBase ID: 472621
• Molecular Formular: C23H20N4O
• Molecular Mass: 368.4311
• Monoisotopic Mass: 368.16371128
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3c(nc2)cccc3)C1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C23H20N4O/c28-23(18-13-17-8-4-5-9-20(17)24-14-18)27-11-10-21-19(15-27)22(26-25-21)12-16-6-2-1-3-7-16/h1-9,13-14H,10-12,15H2,(H,25,26)
• InChIKey: RUOLOJZZSOXZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline
• IUPAC Traditional name: 3-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoline
• Synonyms: 3-[(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.1528099
• LogD (pH = 7.4): 3.1544275
• Log P: 3.1544483
• Molar Refractivity: 109.762 cm^3
• Polarizability: 42.353085 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.25448
• H Acceptors: 3