3-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 677956
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCC3CCCC3)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C23H30N4O2/c28-22-17(13-16-7-3-4-8-19(16)24-22)23(29)27-12-11-21-18(14-27)20(25-26-21)10-9-15-5-1-2-6-15/h13,15H,1-12,14H2,(H,24,28)(H,25,26)
• InChIKey: ALUYDYGEPZQJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-cyclopentylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(2-cyclopentylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[3-(2-cyclopentylethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Polarizability: 42.905155 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.963235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3860476
• LogD (pH = 7.4): 2.3865201
• Log P: 2.3866327
• Molar Refractivity: 115.1254 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.8