5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 714300
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN(C)C)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CN(C)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4/c1-15(2)8-11(19)16-4-3-10-9(7-16)12(13(20)21)14-17(10)5-6-18/h18H,3-8H2,1-2H3,(H,20,21)
• InChIKey: PJNPMXPSUHTNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(dimethylamino)acetyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1319926
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1807394
• LogD (pH = 7.4): -4.3792286
• Log P: -4.181568
• Molar Refractivity: 87.6783 cm^3
• Polarizability: 28.713312 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.55
• LOG S: -1.35
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5