5-cyclobutyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 538487
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)C1CCC1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCC1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(16-6-3-2-4-7-16)22-21(27)20-18-14-24(17-8-5-9-17)11-10-19(18)25(23-20)12-13-26/h2-4,6-7,15,17,26H,5,8-14H2,1H3,(H,22,27)
• InChIKey: XPOIVUYKLZSQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-cyclobutyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-cyclobutyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17183058
• LogD (pH = 7.4): 1.49528
• Log P: 1.8949368
• Molar Refractivity: 117.5406 cm^3
• Polarizability: 40.35258 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -4.4
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6