3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 483342
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc3c(c2)CCC3)OC)C1)C1CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H24N4O2/c1-26-19-14(10-13-6-3-7-16(13)21-19)20(25)24-9-8-17-15(11-24)18(23-22-17)12-4-2-5-12/h10,12H,2-9,11H2,1H3,(H,22,23)
• InChIKey: ILEVACJICARDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-cyclobutyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-cyclobutyl-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4865725
• LogD (pH = 7.4): 2.4875216
• Log P: 2.4875338
• Molar Refractivity: 100.1962 cm^3
• Polarizability: 37.194164 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.25
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3