1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine

• ChemBase ID: 658265
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C1(C(=O)N2Cc3c([nH]nc3)CC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H26N4O/c26-20(24-11-8-19-18(15-24)14-22-23-19)21(25-9-4-1-5-10-25)12-16-6-2-3-7-17(16)13-21/h2-3,6-7,14H,1,4-5,8-13,15H2,(H,22,23)
• InChIKey: GQOPXUJZARSYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine
• IUPAC Traditional name: 1-(2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydroinden-2-yl)piperidine
• Synonyms: 5-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51973987
• LogD (pH = 7.4): 1.2467587
• Log P: 2.2597108
• Molar Refractivity: 103.815 cm^3
• Polarizability: 39.37007 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2