5-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 341386
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c12CN(C(=O)C3Nc4c(C5C3CC=C5)cccc4)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C23H28N4O/c1-2-3-10-20-18-14-27(13-12-21(18)26-25-20)23(28)22-17-9-6-8-15(17)16-7-4-5-11-19(16)24-22/h4-8,11,15,17,22,24H,2-3,9-10,12-14H2,1H3,(H,25,26)
• InChIKey: DBIZCBPSBRHLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 4-[(3-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.451617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0119476
• LogD (pH = 7.4): 3.0126233
• Log P: 3.012632
• Molar Refractivity: 114.5614 cm^3
• Polarizability: 42.34636 Å^3
• Polar Surface Area: 61.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 3.1
• LOG S: -4.59
• Polar Surface Area: 61.02 Å^2