5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 612249
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(CCC(O)(C)C)ccc1)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2,26)8-6-12-4-3-5-13(10-12)18(25)23-9-7-15-14(11-23)16(17(20)24)22-21-15/h3-5,10,26H,6-9,11H2,1-2H3,(H2,20,24)(H,21,22)
• InChIKey: OWCACMSYTBDLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.077612
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.92948574
• LogD (pH = 7.4): 0.8500167
• Log P: 0.93060595
• Molar Refractivity: 100.4626 cm^3
• Polarizability: 36.977283 Å^3
• Polar Surface Area: 112.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.81
• Polar Surface Area: 112.31 Å^2
• Rotatable Bonds: 5