3-(adamantan-1-yl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 657234
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c(C34CC5CC(C3)CC(C4)C5)n[nH]c2CCN(C1)C(=O)C1COCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C12CC3CC(C2)CC(C1)C3)C1COCC1
• InChI: InChI=1S/C21H29N3O2/c25-20(16-2-4-26-12-16)24-3-1-18-17(11-24)19(23-22-18)21-8-13-5-14(9-21)7-15(6-13)10-21/h13-16H,1-12H2,(H,22,23)
• InChIKey: BUWKOPHZXGDBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(adamantan-1-yl)-5-(oxolane-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1-adamantyl)-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0434322
• LogD (pH = 7.4): 2.043742
• Log P: 2.0437458
• Molar Refractivity: 100.1886 cm^3
• Polarizability: 38.463078 Å^3
• Polar Surface Area: 58.22 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: 1.96
• LOG S: -3.47
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2