2-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 634793
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c12c(n[nH]c2CCN(c2c(C(=O)N3CCCC3)cccn2)C1)C1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCc2c(C1)c(n[nH]2)C1CCCC1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c27-21(25-11-3-4-12-25)16-8-5-10-22-20(16)26-13-9-18-17(14-26)19(24-23-18)15-6-1-2-7-15/h5,8,10,15H,1-4,6-7,9,11-14H2,(H,23,24)
• InChIKey: KTXIFDJBRZVINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 3-cyclopentyl-5-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.591687
• LogD (pH = 7.4): 2.7200873
• Log P: 2.7220137
• Molar Refractivity: 107.8462 cm^3
• Polarizability: 39.55851 Å^3
• Polar Surface Area: 65.12 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: 2.61
• LOG S: -4.09
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3