1-ethyl-5-(2-propylpyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 701431
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ncc1)CCC)CC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-3-5-13-10-12(6-8-19-13)17(23)21-9-7-15-14(11-21)16(18(24)25)20-22(15)4-2/h6,8,10H,3-5,7,9,11H2,1-2H3,(H,24,25)
• InChIKey: SICDWNJGQRSUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(2-propylpyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(2-propylpyridine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-(2-propylisonicotinoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0550296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6949927
• LogD (pH = 7.4): -1.835884
• Log P: 0.6033495
• Molar Refractivity: 105.0386 cm^3
• Polarizability: 34.89341 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.16
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5