N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide

• ChemBase ID: 542723
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)CO)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C21H22N4O3/c1-13(27)22-19(12-26)21(28)25-10-9-18-17(11-25)20(24-23-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,19,26H,9-12H2,1H3,(H,22,27)(H,23,24)
• InChIKey: GGMQQAUGQZMKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• IUPAC Traditional name: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• Synonyms: N-{1-(hydroxymethyl)-2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.299277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6159601
• LogD (pH = 7.4): 0.61602676
• Log P: 0.61603254
• Molar Refractivity: 105.9123 cm^3
• Polarizability: 42.630478 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.26
• LOG S: -3.89
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4